Rossen Apostolov [Wed, 1 Sep 2010 07:31:25 +0000 (09:31 +0200)]
Small update of the GPU related documentation.
Rossen Apostolov [Wed, 1 Sep 2010 07:30:11 +0000 (09:30 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Sander Pronk [Wed, 1 Sep 2010 07:26:12 +0000 (09:26 +0200)]
Code reorg in thread_mpi
Rossen Apostolov [Wed, 1 Sep 2010 07:23:02 +0000 (09:23 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 31 Aug 2010 19:48:22 +0000 (21:48 +0200)]
Made the options program for the latex manual compile again
Erik Lindahl [Tue, 31 Aug 2010 19:43:05 +0000 (21:43 +0200)]
Fixed typo in src/contrib/Makefile.am
Rossen Apostolov [Tue, 31 Aug 2010 19:35:38 +0000 (21:35 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 31 Aug 2010 19:20:41 +0000 (21:20 +0200)]
Fixed incorrect call to gmx_finalize() in gmx_pme_error()
Erik Lindahl [Tue, 31 Aug 2010 18:49:28 +0000 (20:49 +0200)]
Added final newline to avoid compiler warning in sfactor.h
Rossen Apostolov [Tue, 31 Aug 2010 18:19:43 +0000 (20:19 +0200)]
OpenMM now accepts cut-off method, since it's needed for implicit solvent calculations.
Erik Lindahl [Tue, 31 Aug 2010 18:10:10 +0000 (20:10 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 31 Aug 2010 18:10:04 +0000 (20:10 +0200)]
Added Cpack support
Sander Pronk [Tue, 31 Aug 2010 17:51:39 +0000 (19:51 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Sander Pronk [Tue, 31 Aug 2010 17:51:01 +0000 (19:51 +0200)]
Fixed memory ordering issue on ppc with gcc&xlc.
Szilard Pall [Tue, 31 Aug 2010 15:25:37 +0000 (17:25 +0200)]
Merge branch 'release-4-5-patches' of git://git.gromacs.org/gromacs into release-4-5-patches
Szilard Pall [Tue, 31 Aug 2010 15:20:22 +0000 (17:20 +0200)]
Improved option disabling on switching to OpenMM build in a non-clean build tree
When switching from CPU->GPU in a non-clean build tree it seems to work fine,
a few options are disabled/modified from the default values.
However, when doings GPU->CPU switch, the code builds, but the default values
(fftw3, threads, SSE) are not restores and need to be changed manually.
Szilard Pall [Tue, 31 Aug 2010 15:18:24 +0000 (17:18 +0200)]
fixed/improved cmake FFTW3 detection
Sander Pronk [Tue, 31 Aug 2010 14:56:39 +0000 (16:56 +0200)]
thread_mpi fixes: gcc works on power7, xlc still does not..
Szilard [Tue, 31 Aug 2010 14:43:37 +0000 (16:43 +0200)]
Removed leftover debug message from openmm_wrapper
Teemu Murtola [Tue, 31 Aug 2010 09:56:52 +0000 (11:56 +0200)]
Fixed CMake libxml2 detection.
Berk Hess [Tue, 31 Aug 2010 09:46:10 +0000 (11:46 +0200)]
avoided creation of neighborlists without j-particles
Erik Lindahl [Tue, 31 Aug 2010 08:29:56 +0000 (10:29 +0200)]
Added label writing capability to editconf when used with an index file
Erik Lindahl [Tue, 31 Aug 2010 07:48:52 +0000 (09:48 +0200)]
Added check for <2 frames when autocorrelation is requested in g_hbond()
Erik Lindahl [Tue, 31 Aug 2010 06:52:52 +0000 (08:52 +0200)]
Moved buggy and unsupported g_sdf to contrib directory and removed its documentation from default build
Sander Pronk [Tue, 31 Aug 2010 06:24:42 +0000 (08:24 +0200)]
Fixed warning in gmx_energy
hess [Mon, 30 Aug 2010 21:03:12 +0000 (23:03 +0200)]
g_rms now allows for more atoms in trx than tpr
hess [Mon, 30 Aug 2010 19:26:44 +0000 (21:26 +0200)]
small changes to grompp documentation
Christoph Junghans [Mon, 30 Aug 2010 15:02:19 +0000 (17:02 +0200)]
fixed Template.mak
Christoph Junghans [Mon, 30 Aug 2010 13:21:44 +0000 (15:21 +0200)]
fixed a typo in old libxdrf fortran wrapper
Erik Lindahl [Mon, 30 Aug 2010 13:00:38 +0000 (15:00 +0200)]
Improved handling of include paths in gmxcpp from Teemu
Christoph Junghans [Mon, 30 Aug 2010 12:05:01 +0000 (14:05 +0200)]
forcerec.c: added missing int
Teemu Murtola [Mon, 30 Aug 2010 11:00:14 +0000 (13:00 +0200)]
Cosmetic fix to include/CMakeLists.txt.
Now uses INCL_INSTALL_DIR for consistency instead of specifying the
directory explicitly; all other subdirectories use the corresponding
variables.
Sander Pronk [Mon, 30 Aug 2010 09:53:42 +0000 (11:53 +0200)]
grompp calculates output size with dh data estimate.
Sander Pronk [Mon, 30 Aug 2010 08:05:10 +0000 (10:05 +0200)]
Clearer error messages in g_energy.
Sander Pronk [Mon, 30 Aug 2010 07:55:59 +0000 (09:55 +0200)]
Fixed the g_energy -odh option to be less confusing.
hess [Mon, 30 Aug 2010 06:40:44 +0000 (08:40 +0200)]
Corrected trjconv check for topology presence, see bugzilla 526
Mark Abraham [Mon, 30 Aug 2010 04:59:48 +0000 (14:59 +1000)]
Made a pdb2gmx message less cryptic when it finds multiple copies of a force field
Sander Pronk [Sun, 29 Aug 2010 16:58:48 +0000 (18:58 +0200)]
Made the dhdl_derivatives option do something when separate_dhdl_file=yes
Erik Lindahl [Fri, 27 Aug 2010 21:20:45 +0000 (23:20 +0200)]
Added longer list of authors...
Erik Lindahl [Fri, 27 Aug 2010 20:22:54 +0000 (22:22 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 20:22:40 +0000 (22:22 +0200)]
Added check for SSE2 support to use generalized born kernels
Christoph Junghans [Fri, 27 Aug 2010 19:09:51 +0000 (21:09 +0200)]
added a missing include to sighandler.h
Roland Schulz [Thu, 26 Aug 2010 22:44:46 +0000 (15:44 -0700)]
Revert "Parenthesis around comparisons and no <= or >= for xlc"
This reverts commit
51c81c1e7c833a5b947019ab8840a75407590b16.
Roland Schulz [Fri, 27 Aug 2010 19:06:37 +0000 (15:06 -0400)]
fix logic to convert GMX_INTEGER_BIG_ENDIAN to ARCH_IS_BIG_ENDIAN
Erik Lindahl [Fri, 27 Aug 2010 18:44:04 +0000 (20:44 +0200)]
Added trjconv check for topology prescence, see bugzilla 526
Rossen Apostolov [Fri, 27 Aug 2010 18:17:06 +0000 (20:17 +0200)]
New release 4.5-beta4
Erik Lindahl [Fri, 27 Aug 2010 17:45:23 +0000 (19:45 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 17:45:07 +0000 (19:45 +0200)]
Fixed gmxcpp to always use unix path separators in internal names (just like cpp)
Roland Schulz [Fri, 27 Aug 2010 17:11:07 +0000 (13:11 -0400)]
Parenthesis around comparisons and no <= or >= for xlc
Sander Pronk [Fri, 27 Aug 2010 16:41:33 +0000 (18:41 +0200)]
Fixed begin and end times in g_bar.
Erik Lindahl [Fri, 27 Aug 2010 16:40:53 +0000 (18:40 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 16:40:41 +0000 (18:40 +0200)]
Fixed another uninitialized variable warning in gmx_energy.c
Erik Lindahl [Fri, 27 Aug 2010 14:59:00 +0000 (16:59 +0200)]
Add current path (./) to topol.top include when force field was local
Sander Pronk [Fri, 27 Aug 2010 09:59:46 +0000 (11:59 +0200)]
More documentation for g_bar.
Erik Lindahl [Fri, 27 Aug 2010 09:49:29 +0000 (11:49 +0200)]
Dont write EOF warnings to stdout every time we checkpoint if the file size==0
Erik Lindahl [Fri, 27 Aug 2010 08:58:48 +0000 (10:58 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Fri, 27 Aug 2010 08:58:36 +0000 (10:58 +0200)]
Fixed first statemement occuring before variable declarations in gmx_pme_error()
Sander Pronk [Fri, 27 Aug 2010 08:49:17 +0000 (10:49 +0200)]
Some documentation changes.
Sander Pronk [Fri, 27 Aug 2010 07:57:35 +0000 (09:57 +0200)]
Some documentation changes.
Erik Lindahl [Thu, 26 Aug 2010 22:21:02 +0000 (00:21 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 22:18:55 +0000 (00:18 +0200)]
Modified pdb2gmx to automatically pick the force field from the current directory
if a choice is specified with the -ff option, even if others exist. We still
print a notice about it. The full include paths were also removed from the topology,
but we now print information about where the FF was picked up from, and a notice
that this location must be included when processing it if it is a non-standard one.
Rossen Apostolov [Thu, 26 Aug 2010 21:09:18 +0000 (23:09 +0200)]
Modified the OpenMM wrapper interface to support the strange CUDA platform implementation.
The CUDA platform in OpenMM does not allow the user to generate more
than one instance of a force kernel object. That requires to pack
force field terms that have the same form into one instance,
e.g. Urey-Bradley and Bond/Angle, and the harmonic dihedrals.
Rossen Apostolov [Thu, 26 Aug 2010 20:51:48 +0000 (22:51 +0200)]
Added the g_pme_error tool from Florian Dommert. Thanks!
Rossen Apostolov [Thu, 26 Aug 2010 18:02:56 +0000 (20:02 +0200)]
Fixed hardcoded OpenMM library name.
If OpenMM is compiled with debugging information, the build
attaches _d to the library names. Now CMake will be able to
link against them also.
Sander Pronk [Thu, 26 Aug 2010 16:20:55 +0000 (18:20 +0200)]
gmx_bar now works with derivative histogram sets.
Fixed several warnings.
Erik Lindahl [Thu, 26 Aug 2010 15:59:48 +0000 (17:59 +0200)]
Fixed pointer typo in patch from Alexey Shvetsov
Erik Lindahl [Thu, 26 Aug 2010 15:57:32 +0000 (17:57 +0200)]
Added PBC checking patch to g_cluster from Alexey Shvetsov (Bugzilla 526)
Erik Lindahl [Thu, 26 Aug 2010 15:44:23 +0000 (17:44 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 15:44:19 +0000 (17:44 +0200)]
Modified pdb2gmx to not accept extra hydrogen atoms at the N-terminus
Sander Pronk [Thu, 26 Aug 2010 15:16:01 +0000 (17:16 +0200)]
Free energy histogram bug fixes.
Erik Lindahl [Thu, 26 Aug 2010 15:03:32 +0000 (17:03 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 15:03:29 +0000 (17:03 +0200)]
true/false input settings should be called bool instead of gmx_bool
Berk Hess [Thu, 26 Aug 2010 14:29:11 +0000 (16:29 +0200)]
fixed bug that caused corrupted checkpoint files
Sander Pronk [Thu, 26 Aug 2010 14:15:50 +0000 (16:15 +0200)]
derivative histograms are now written in both positive and negative directions.
Berk Hess [Thu, 26 Aug 2010 14:12:00 +0000 (16:12 +0200)]
pdb2gmx now only allows a mismatch of a sign (iso any character) at the end of a residue and rtp name
Sander Pronk [Thu, 26 Aug 2010 13:11:13 +0000 (15:11 +0200)]
g_bar reads dhdl.xvg files without derivatives.
Sander Pronk [Thu, 26 Aug 2010 12:09:06 +0000 (14:09 +0200)]
Free energy writing to ener.edr and four new options work
Four new options dhdl_derivatives separate_dhdl_file, dh_hist_size
and dh_hist_spacing now control the output of free energy data. By default
free energy data still goes to dhdl.xvg, but in the future this will be
changed to ener.edr.
The BAR tool g_bar works with all three formats (dhdl.xvg, ener.edr
energy differences, and ener.edr histograms). To extract data from the
ener.edr file, use the new -odhdl option in g_energy.
Teemu Murtola [Thu, 26 Aug 2010 11:45:55 +0000 (13:45 +0200)]
Fixed valgrind warnings and a segfault in pdb2gmx.
The current fix for the segfault in the virtual site generation code
does not result in a very useful error message, but it's still better
than to segfault. Someone with more knowledge of that code could add
checks earlier.
Mark Abraham [Thu, 26 Aug 2010 10:41:26 +0000 (20:41 +1000)]
Spelling fixes in pdb2gmx documentation
Mark Abraham [Thu, 26 Aug 2010 10:11:25 +0000 (20:11 +1000)]
Made the description of ld_seed and gen_seed seed generation more accurate and maintainable.
Erik Lindahl [Thu, 26 Aug 2010 09:18:46 +0000 (11:18 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 26 Aug 2010 09:18:10 +0000 (11:18 +0200)]
Revert "Made pdb2gmx be slightly more helpful when using AMBER forcefields"
This reverts commit
ed6ffded6943193121f59884a26f84c663f5822e.
We should NEVER use any force-field specific names in input files anymore.
Rossen Apostolov [Thu, 26 Aug 2010 08:54:56 +0000 (10:54 +0200)]
Removed the unnecessary hacks from some boolean statements.
Having gmx_bool of type 'char' was causing some boolean operations to issue warnings.
Now that it is 'int' those hacks became unnecessary.
Erik Lindahl [Thu, 26 Aug 2010 08:29:53 +0000 (10:29 +0200)]
Updated completions for 4.5 release
Erik Lindahl [Thu, 26 Aug 2010 08:28:52 +0000 (10:28 +0200)]
Made /usr/local/gromacs default installation path in cmake too
Erik Lindahl [Thu, 26 Aug 2010 08:28:16 +0000 (10:28 +0200)]
Updated html documentation for release 4.5
Erik Lindahl [Thu, 26 Aug 2010 08:25:57 +0000 (10:25 +0200)]
Updated manual pages, now with correct version (4.5) as a bonus...
Erik Lindahl [Thu, 26 Aug 2010 07:43:57 +0000 (09:43 +0200)]
Fix for warning in ngmx makefile
Erik Lindahl [Thu, 26 Aug 2010 07:42:07 +0000 (09:42 +0200)]
Changed version to beta4
Erik Lindahl [Thu, 26 Aug 2010 07:40:43 +0000 (09:40 +0200)]
Updated scripts to produce 4.5 man pages
Erik Lindahl [Thu, 26 Aug 2010 07:39:24 +0000 (09:39 +0200)]
Updated manpages for 4.5 release
Erik Lindahl [Thu, 26 Aug 2010 07:38:06 +0000 (09:38 +0200)]
Removed useless g_logo and g_highway programs from default build
Erik Lindahl [Thu, 26 Aug 2010 07:35:48 +0000 (09:35 +0200)]
g_kinetics removed from automatically built programs since it is not functional in a default build without GSL.
Mark Abraham [Thu, 26 Aug 2010 06:44:17 +0000 (16:44 +1000)]
Fixed HTML documentation to use proper '&ge', not '>=', etc.
Mark Abraham [Thu, 26 Aug 2010 06:38:21 +0000 (16:38 +1000)]
Clarified documentation about when gen_vel generates velocities
Erik Lindahl [Wed, 25 Aug 2010 21:45:46 +0000 (23:45 +0200)]
Fixed include path in vmdio.h
Erik Lindahl [Wed, 25 Aug 2010 20:30:54 +0000 (22:30 +0200)]
Forgot to actually do the char->int change...
Erik Lindahl [Wed, 25 Aug 2010 20:25:07 +0000 (22:25 +0200)]
Changed bool to signed integer instead of unsigned char.
Since we treat this type similar to the enumerated ones internally,
with names and indices, we get lots of warnings about signed/unsigned
comparisions if the type is not signed, and also warnings about using
'char' array subscripts. The integer has worked on compilers this far,
so let's not make bigger changes than we have to!
(Yeah, I know I was the one who suggested we make it compatible with C++
1-byte-size booleans earlier today. Mea Culpa.)
Rossen Apostolov [Wed, 25 Aug 2010 19:53:29 +0000 (21:53 +0200)]
Redefine the default boolean type to gmx_bool.
There is no standard size for 'bool' in C++, so when
we previously defined it to int for C code the data types
(and structs) would have different size depending on your compiler,
both at gromacs build time and when you use the library.
The only way around this is to NOT assume anything about the C++ type,
so we cannot use the name 'bool' in our C code anymore.
The new gmx_bool is of type unsigned char.
Erik Lindahl [Wed, 25 Aug 2010 19:37:09 +0000 (21:37 +0200)]
Added missing header include