Carsten Kutzner [Fri, 29 Jul 2011 08:41:25 +0000 (10:41 +0200)]
Fixed calculation of max and min number of PME-only nodes. Fixes #787.
Michael Shirts [Fri, 22 Jul 2011 04:41:14 +0000 (00:41 -0400)]
number of degrees of freedom can be fractional -- in NHC_trotter, 'nd' has to be double, not int.
Justin A. Lemkul [Wed, 20 Jul 2011 16:50:05 +0000 (12:50 -0400)]
Removed jargon and abbreviations from pdb2gmx.
Not everyone will know what 'iso' means. These little tweaks
will hopefully lead to better understanding of the pdb2gmx options.
David van der Spoel [Wed, 20 Jul 2011 09:24:05 +0000 (11:24 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Wed, 20 Jul 2011 09:21:30 +0000 (11:21 +0200)]
Added initialization of arrays after srenew call.
Mark Abraham [Sun, 17 Jul 2011 22:06:13 +0000 (08:06 +1000)]
Streamlined small part of pdb2gmx
In the absence of manual assignment of histidine protonation, the
automated assignment mechanism analysed the existence of hydrogen
bonds before determining whether any histidine residues existed in
the current chain. This led to confusing output on (for example)
DNA chains.
This improvement checks for the existence of at least one histidine
before analysing and reporting on the hydrogen-bonding network.
Thus pdb2gmx will process chains lacking histidine slightly faster,
and be negligibly slower for those including a histidine.
It's also a little more verbose about why it is searching for
hydrogen-bonding networks.
Mark Abraham [Fri, 15 Jul 2011 12:14:43 +0000 (22:14 +1000)]
Reading a .g96 trajectory now causes fatal error
When someone fixes the .g96 reading code to be thread-safe and
correct, this functionality can be re-instated.
IssueID #781
Berk Hess [Wed, 13 Jul 2011 15:48:06 +0000 (17:48 +0200)]
fixed div by 0 in compute_io, fixes #778
Carsten Kutzner [Mon, 11 Jul 2011 11:02:39 +0000 (13:02 +0200)]
Added two missing headers
Mark Abraham [Mon, 11 Jul 2011 07:31:31 +0000 (17:31 +1000)]
Fix some identifier naming issues in last commit
That'll teach me not to avoid doing a test compilation! :-(
Mark Abraham [Mon, 11 Jul 2011 07:00:47 +0000 (17:00 +1000)]
Avoided some integer overflows
With very large numbers of PME nodes and/or Fourier grid points,
integer overflows could occur in comm_cost_est(). Now fixed.
Mark Abraham [Sat, 2 Jul 2011 01:15:47 +0000 (11:15 +1000)]
Clarified use of OPLS/AA zwitterion termini
These are only for use with single-residue amino acids
Mark Abraham [Tue, 5 Jul 2011 06:24:34 +0000 (16:24 +1000)]
Fixed improper file close with GB and mdrun -debug
Mark Abraham [Sat, 2 Jul 2011 01:15:21 +0000 (11:15 +1000)]
Made pdb2gmx error message less cryptic
Carsten Kutzner [Wed, 6 Jul 2011 07:43:33 +0000 (09:43 +0200)]
Added globsig.h to include/types/Makefile.am
David van der Spoel [Fri, 1 Jul 2011 21:14:37 +0000 (23:14 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
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
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 06:26:11 +0000 (08:26 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
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 [Tue, 31 May 2011 07:18:02 +0000 (09:18 +0200)]
Added quote.
David van der Spoel [Tue, 31 May 2011 07:16:31 +0000 (09:16 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
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 20:13:23 +0000 (22:13 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
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
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 [Fri, 6 May 2011 06:44:09 +0000 (08:44 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
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)
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.
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"
David van der Spoel [Sun, 1 May 2011 08:51:17 +0000 (10:51 +0200)]
Multiplied the DoS by the timestep (between frames).
Justin A. Lemkul [Thu, 28 Apr 2011 20:20:24 +0000 (16:20 -0400)]
Small fixes to mdp_opt.html
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.
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
David van der Spoel [Thu, 21 Apr 2011 16:12:31 +0000 (18:12 +0200)]
Updated to compute the fluidicity. Added refs for citation.
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).
David van der Spoel [Thu, 21 Apr 2011 07:37:19 +0000 (09:37 +0200)]
First version of a Density of States analysis tool.
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