Rossen Apostolov [Mon, 20 Sep 2010 12:27:15 +0000 (14:27 +0200)]
Added do_multiprot in src/contrib, thanks to Ran Friedman
David van der Spoel [Mon, 20 Sep 2010 11:54:17 +0000 (13:54 +0200)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
David van der Spoel [Mon, 20 Sep 2010 11:50:05 +0000 (13:50 +0200)]
Fixed bug bugzilla.gromacs.org/show_bug.cgi?id=564 by adding a call to a routine freeing datastructures for lsq fitting. The program still uses memory
linearly with the number of timesteps in the mulsq variable. This should be fixed later on.
Carsten Kutzner [Mon, 20 Sep 2010 11:03:26 +0000 (13:03 +0200)]
gmx_pme_error now uses at most all charges for the self error estimate (even for -self values > 1)
Per Larsson [Mon, 20 Sep 2010 09:00:20 +0000 (11:00 +0200)]
Changes to GB non-polar solvation calculations
When using GB, users now explicitly have to ask for the non-polar
solvation to be calculated. Previously this was always done despite
the sa_algorithm=no in the mdp-file.
Grompp now also honors the value of sa_surface_algorithm in the mdp-file.
The non-polar energy gets printed, so that all partial
energy terms add upp to the total potetial energy.
All of these changes are documented in the online manual.
Teemu Murtola [Mon, 20 Sep 2010 07:22:16 +0000 (09:22 +0200)]
Fixes for selection modifier initialization.
Selection keywords merge, plus, and permute did not work properly in all
cases, and resulted in double frees if there was a syntax error. There
are still some pathological cases like "name CA plus x < 5" that don't
work correctly, but those should rarely be needed, and will take more
time to fix.
Roland Schulz [Sun, 19 Sep 2010 22:09:20 +0000 (15:09 -0700)]
fixed box vector read in vmdio
Carsten Kutzner [Fri, 17 Sep 2010 13:20:48 +0000 (15:20 +0200)]
Fixed reproducibility of g_pme_error results in parallel
Sander Pronk [Fri, 17 Sep 2010 12:19:24 +0000 (14:19 +0200)]
Fixed more checkpointing issues with .edr dh data.
Sander Pronk [Fri, 17 Sep 2010 11:35:50 +0000 (13:35 +0200)]
Checkpoints backward-compatible + more consistency checks in g_bar.
Sander Pronk [Fri, 17 Sep 2010 10:57:07 +0000 (12:57 +0200)]
Fixed checkpointing bug with g_bar energies
Berk Hess [Fri, 17 Sep 2010 10:19:58 +0000 (12:19 +0200)]
Revert "added GB non-polar solvation energy term to the log and energy file output"
This reverts commit
8c51a787e9cbe208361c8428b949213962bde589.
Christoph Junghans [Fri, 17 Sep 2010 09:51:46 +0000 (11:51 +0200)]
configure: power6 and fortran can now be enabled at the same time.
This is not extremely useful for the kernels, because power6 kernels
will overwrite fortran kernels, but it allows other fortran stuff,
like the libxdrf fortran interface, on power6.
Christoph Junghans [Fri, 17 Sep 2010 09:45:22 +0000 (11:45 +0200)]
configure: fortran kernels can also be compiled with gfortran (g77 is not included in >=gcc-4.0 anymore)
Berk Hess [Fri, 17 Sep 2010 08:11:32 +0000 (10:11 +0200)]
added GB non-polar solvation energy term to the log and energy file output
Berk Hess [Fri, 17 Sep 2010 08:10:51 +0000 (10:10 +0200)]
fixed free-energy giving a fatal-error when GB12, GB13 or GB14 terms are present
Berk Hess [Fri, 17 Sep 2010 07:00:08 +0000 (09:00 +0200)]
added hint to g_traj warning
kyleb [Thu, 16 Sep 2010 21:26:22 +0000 (14:26 -0700)]
Changed gmx_log_open to fix FAH Checkpointing; see Bugzilla 538.
David van der Spoel [Thu, 16 Sep 2010 17:08:52 +0000 (19:08 +0200)]
Corrected name of one of the developers listed in header.
Berk Hess [Thu, 16 Sep 2010 15:47:52 +0000 (17:47 +0200)]
fixed the maximum print for g_traj -cv and -cf
Sander Pronk [Thu, 16 Sep 2010 15:48:55 +0000 (17:48 +0200)]
eneconv now warns when throwing away blocks with dH data.
Pär Bjelkmar [Thu, 16 Sep 2010 14:28:51 +0000 (16:28 +0200)]
Merge branch 'release-4-5-patches' of git://git.gromacs.org/gromacs into release-4-5-patches
Sander Pronk [Thu, 16 Sep 2010 14:29:09 +0000 (16:29 +0200)]
Improved performance of g_bar while reading .edr files with small nstenergy.
Pär Bjelkmar [Thu, 16 Sep 2010 14:15:31 +0000 (16:15 +0200)]
Atom-based charge groups in CHARMM.
Berk Hess [Thu, 16 Sep 2010 13:41:29 +0000 (15:41 +0200)]
fixed some minor issues with g_traj -cv and -cf
Berk Hess [Thu, 16 Sep 2010 12:45:40 +0000 (14:45 +0200)]
tau_t=-1 now works in grompp and with SD
Berk Hess [Wed, 15 Sep 2010 15:44:48 +0000 (17:44 +0200)]
fixed g_traj segv when ran without pbc
Berk Hess [Wed, 15 Sep 2010 15:28:41 +0000 (17:28 +0200)]
fixed charge group radius LJ check, which could produce too low numbers in the grompp notice/warning print
Berk Hess [Wed, 15 Sep 2010 15:22:25 +0000 (17:22 +0200)]
added missing F_PIDIHS case to topsort free energy perturbation check
Berk Hess [Wed, 15 Sep 2010 13:32:45 +0000 (15:32 +0200)]
added GMX_MAX_THREADS env.var. to set the maximum number of threads for thread-MPI
Christoph Junghans [Wed, 15 Sep 2010 09:02:27 +0000 (11:02 +0200)]
configure: added missing quotes
Sander Pronk [Wed, 15 Sep 2010 08:49:54 +0000 (10:49 +0200)]
More scheduler-friendly locks for gmxfio
Christoph Junghans [Wed, 15 Sep 2010 08:44:30 +0000 (10:44 +0200)]
Fixed synchronization counter update for pwr6 kernels
Teemu Murtola [Tue, 14 Sep 2010 13:51:53 +0000 (15:51 +0200)]
Fixed version generation script to work on Macs.
There was a non-standard \| construct in a sed script that did work with
some sed implementations, but not with others.
Berk Hess [Tue, 14 Sep 2010 13:28:23 +0000 (15:28 +0200)]
fixed memory allocation and access issues when reading xpm files
Berk Hess [Tue, 14 Sep 2010 11:11:27 +0000 (13:11 +0200)]
grompp option -pp now always writes to cwd
Berk Hess [Tue, 14 Sep 2010 10:50:43 +0000 (12:50 +0200)]
g_density now normalizes every frame separately
Carsten Kutzner [Tue, 14 Sep 2010 10:52:10 +0000 (12:52 +0200)]
Removed unused code from g_pme_error
Berk Hess [Tue, 14 Sep 2010 10:10:15 +0000 (12:10 +0200)]
g_density now normalizes with the average volume instead of the volume of the last frame
Berk Hess [Tue, 14 Sep 2010 08:57:15 +0000 (10:57 +0200)]
fixed incorrect reference position of position restraints with free energy calculations with posA!=posB and lambda!=0
David van der Spoel [Tue, 14 Sep 2010 07:04:25 +0000 (09:04 +0200)]
Fixed bug 553 by checking whether an atom name is longer than 2 characters
and has a digit in the third character. In that case the name is expected
to be protein. However, in this case e.g. Si12 will be designated as Sulphur.
The alternative would be to check whether the present residue is an amino acid
but that may be problematic as well.
Mark Abraham [Tue, 14 Sep 2010 02:50:16 +0000 (12:50 +1000)]
When grompp failed to find the forcefield, the error messages had some string parameters in the wrong order
Mark Abraham [Tue, 14 Sep 2010 02:49:08 +0000 (12:49 +1000)]
Formatting fixes to documentation
Per Larsson [Mon, 13 Sep 2010 12:14:29 +0000 (14:14 +0200)]
When using GBSA, the note encouraging PME over plain cut-offs is no longer printed
Rossen Apostolov [Mon, 13 Sep 2010 11:26:38 +0000 (13:26 +0200)]
Added dependencies for openmm_api_wrapper
Rossen Apostolov [Mon, 13 Sep 2010 10:45:49 +0000 (12:45 +0200)]
Added library dependency for gmx_gpu_utils
Berk Hess [Mon, 13 Sep 2010 08:39:50 +0000 (10:39 +0200)]
fixed grompp -t frame choice for trajectories with frames with and without v
Berk Hess [Mon, 13 Sep 2010 07:58:55 +0000 (09:58 +0200)]
state switches between the cpt and tpr file in mdrun are now only allowed when an env.var. is set
Berk Hess [Mon, 13 Sep 2010 07:52:24 +0000 (09:52 +0200)]
added check and warning for no velocities in grompp -t file
David van der Spoel [Sun, 12 Sep 2010 14:49:31 +0000 (16:49 +0200)]
Fixed demo to work with new pdb2gmx that requires two input values.
Berk Hess [Fri, 10 Sep 2010 20:01:00 +0000 (22:01 +0200)]
turned on checkpointing with nstlist=0
Berk Hess [Fri, 10 Sep 2010 13:33:09 +0000 (15:33 +0200)]
removed the lower bound check on test particle insertion energies (this was due to table issues which are now resolved)
Berk Hess [Fri, 10 Sep 2010 09:35:13 +0000 (11:35 +0200)]
removed tip5p from charmm27.ff/watermodels.dat, since several other files would need to be updated as well and we don't want to encourage the use of tip5p
Berk Hess [Fri, 10 Sep 2010 09:28:26 +0000 (11:28 +0200)]
made sure the energy history from a checkpoint file is ignored when not appending mdrun output
Teemu Murtola [Fri, 10 Sep 2010 07:08:50 +0000 (09:08 +0200)]
CMake documentation improvements (bug #539).
Added a bit of information to CMake cache documentation strings as
discussed in bug #539.
Mark Abraham [Thu, 9 Sep 2010 23:17:20 +0000 (09:17 +1000)]
Added TIP5p to CHARMM forcefield by analogy with AMBER03 TIP5p and existing CHARMM TIP[34]p
Mark Abraham [Wed, 8 Sep 2010 04:59:04 +0000 (14:59 +1000)]
Spelling fix
Sander Pronk [Thu, 9 Sep 2010 15:18:50 +0000 (17:18 +0200)]
Fixed a deadlock while closing files.
Berk Hess [Thu, 9 Sep 2010 14:49:46 +0000 (16:49 +0200)]
added SSE overflow check for TPI
Berk Hess [Thu, 9 Sep 2010 14:44:15 +0000 (16:44 +0200)]
the force tables are now continued linearly from nearly 0 to 0 to treat completely overlapping atoms in energy minimization or TPI
Sander Pronk [Thu, 9 Sep 2010 13:56:16 +0000 (15:56 +0200)]
Fixed segv in trajana due to wrong cell index calculation.
Gerrit Groenhof [Thu, 9 Sep 2010 07:13:31 +0000 (09:13 +0200)]
added environment variable to run orca in parallel
Sander Pronk [Wed, 8 Sep 2010 19:43:41 +0000 (21:43 +0200)]
Fixed segv while reading overly long lines in xvgr.c
hess [Wed, 8 Sep 2010 14:48:02 +0000 (16:48 +0200)]
mdrun now also generates a fatal error for nnodes with large prime divisors (when -dd is not set)
Szilard Pall [Wed, 8 Sep 2010 14:10:23 +0000 (16:10 +0200)]
Fixed binary/lib suffixing inconsistencies (bug 539)
Berk Hess [Wed, 8 Sep 2010 11:51:28 +0000 (13:51 +0200)]
improved the automatic choice of the number of PME nodes
Per Larsson [Wed, 8 Sep 2010 11:41:43 +0000 (13:41 +0200)]
Fixed atomtype H0 for GBSA in amber03
Berk Hess [Wed, 8 Sep 2010 09:39:18 +0000 (11:39 +0200)]
added MCH3S atom type for Charmm for virtual sites in Met
Mark Abraham [Wed, 8 Sep 2010 01:56:52 +0000 (11:56 +1000)]
Added note to g_covar about memory costs and managing segfaults
Berk Hess [Tue, 7 Sep 2010 14:32:40 +0000 (16:32 +0200)]
changed the order of the outer loops in the fft5d transpose routines
Berk Hess [Tue, 7 Sep 2010 11:16:20 +0000 (13:16 +0200)]
removed empty edr and xtc files with nm
Berk Hess [Tue, 7 Sep 2010 11:15:50 +0000 (13:15 +0200)]
removed (nan) average printing with normal modes
Berk Hess [Tue, 7 Sep 2010 11:15:10 +0000 (13:15 +0200)]
fixed crash with parallel nm with cut-off's
Szilard Pall [Tue, 7 Sep 2010 08:31:48 +0000 (10:31 +0200)]
fixed warnings caused by some uninitialized variables
Sander Pronk [Tue, 7 Sep 2010 07:55:59 +0000 (09:55 +0200)]
Fixed segfault in g_bar with unequally distributed sample numbers.
Szilard Pall [Mon, 6 Sep 2010 21:16:54 +0000 (23:16 +0200)]
Mark advanced variables/options that are not relevant for the OpenMM build
Szilard Pall [Mon, 6 Sep 2010 21:13:59 +0000 (23:13 +0200)]
Mark advanced GMX_BINARY_SUFFIX and GMX_LIBS_SUFFIX when GMX_DEFAULT_SUFFIX=ON
Rossen Apostolov [Mon, 6 Sep 2010 19:39:36 +0000 (21:39 +0200)]
Added a note that running in double precision is slower.
Rossen Apostolov [Mon, 6 Sep 2010 18:47:04 +0000 (20:47 +0200)]
A lot of CMake options are now marked as advanced since most users won't need to modify them.
Sander Pronk [Mon, 6 Sep 2010 12:43:05 +0000 (14:43 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Sander Pronk [Mon, 6 Sep 2010 12:42:51 +0000 (14:42 +0200)]
Fixed reading of older .xvg file formats in g_bar
Teemu Murtola [Mon, 6 Sep 2010 11:03:05 +0000 (13:03 +0200)]
Improved package version handling in CMake.
Options related to versioning are now marked as advanced (bug #539).
PROJECT_VERSION is no longer cached to keep build trees automatically
up-to-date when the version is increased. To override the default
version, there is a new cache variable CUSTOM_VERSION_STRING.
Also updated CPack version to match the actual version.
Sander Pronk [Mon, 6 Sep 2010 10:51:18 +0000 (12:51 +0200)]
Fixed misinterpretation of -b and -e in g_bar.
Sander Pronk [Fri, 3 Sep 2010 07:08:12 +0000 (09:08 +0200)]
Added missing windows thread files to distribution list.
Rossen Apostolov [Thu, 2 Sep 2010 12:18:13 +0000 (14:18 +0200)]
Another missing CMake file.
Rossen Apostolov [Thu, 2 Sep 2010 10:16:17 +0000 (12:16 +0200)]
Updated the version numbers to 4.5.1.
Accidentally tagged the previous commit as 4.5.1 before
updating them.
Rossen Apostolov [Thu, 2 Sep 2010 09:57:09 +0000 (11:57 +0200)]
Added for distribution missing CMake specific files.
Mark Abraham [Thu, 2 Sep 2010 05:52:40 +0000 (15:52 +1000)]
Fix spelling error
Rossen Apostolov [Wed, 1 Sep 2010 20:01:49 +0000 (22:01 +0200)]
New release: 4.5 (final). Yay!!!
Erik Lindahl [Wed, 1 Sep 2010 18:56:08 +0000 (20:56 +0200)]
Removed lots of unnecessary messages to stdout from g_hbond
Erik Lindahl [Wed, 1 Sep 2010 18:55:27 +0000 (20:55 +0200)]
Added Gerrit to the list of authors. Sorry for forgetting you Gerrit :-)
Rossen Apostolov [Wed, 1 Sep 2010 16:44:01 +0000 (18:44 +0200)]
Added g_rmsdist and g_rotmat to the CMake build system
Sander Pronk [Wed, 1 Sep 2010 13:51:37 +0000 (15:51 +0200)]
Shared libraries off by default on Windows.
Carsten Kutzner [Wed, 1 Sep 2010 13:27:34 +0000 (15:27 +0200)]
Fixed make_edi when no fitting was done in g_covar
Sander Pronk [Wed, 1 Sep 2010 12:23:53 +0000 (14:23 +0200)]
Added support for PGI atomics in thread_mpi.
Szilard Pall [Wed, 1 Sep 2010 10:42:14 +0000 (12:42 +0200)]
Updated list of supported GPUs
Mark Abraham [Wed, 1 Sep 2010 09:58:32 +0000 (19:58 +1000)]
Formatting fixes to documentation
Sander Pronk [Wed, 1 Sep 2010 09:41:27 +0000 (11:41 +0200)]
Final thread_mpi fixes (ppc works, no deadlocks on any system).
Mark Abraham [Wed, 1 Sep 2010 09:10:02 +0000 (19:10 +1000)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Mark Abraham [Wed, 1 Sep 2010 08:48:11 +0000 (18:48 +1000)]
make_opt.html now doesn't use <h4>, rather it uses <b>. This makes things more consistent for turning all the relevant bold bits into monospace for the LaTeX manual. mkmdp has been updated accordingly.