Szilard Pall [Thu, 24 Jun 2010 19:23:32 +0000 (21:23 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Szilard Pall [Thu, 24 Jun 2010 19:23:22 +0000 (21:23 +0200)]
cmake support for user-defined binary prefixes, custom mdrun-gpu target, and make install-mdrun
Rossen Apostolov [Thu, 24 Jun 2010 14:56:41 +0000 (16:56 +0200)]
Initial CTest support
Introduced two simple tests for 1) make, and 2) mdrun -h
Per Larsson [Thu, 24 Jun 2010 14:39:38 +0000 (16:39 +0200)]
Fixed an erroneous store operation for gb/coulomb potentials
Please enter the commit message for your changes. Lines starting
Berk Hess [Thu, 24 Jun 2010 14:24:41 +0000 (16:24 +0200)]
removed obsolete fftgrid code and disabled PPPM with a message than we plan to implement it again
Carsten Kutzner [Thu, 24 Jun 2010 13:51:25 +0000 (15:51 +0200)]
speed up tuning for large numbers of processes
Sander Pronk [Thu, 24 Jun 2010 10:34:45 +0000 (12:34 +0200)]
XDR file I/O is now thread safe.
Interface has changed slightly, but Kept some legacy functions for third
party tools.
Berk Hess [Thu, 24 Jun 2010 09:50:08 +0000 (11:50 +0200)]
changed pdb2gmx water model atom count detection
Carsten Kutzner [Thu, 24 Jun 2010 09:43:39 +0000 (11:43 +0200)]
try to avoid weird PME/PP combinations in g_tune_pme
Berk Hess [Thu, 24 Jun 2010 08:58:19 +0000 (10:58 +0200)]
implemented nsteps=-1 for mdrun continuation and tpbconv
Berk Hess [Thu, 24 Jun 2010 08:07:24 +0000 (10:07 +0200)]
fixed smalloc.h and smalloc.c definition inconsistencies
Berk Hess [Thu, 24 Jun 2010 07:29:16 +0000 (09:29 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Mark Abraham [Sat, 12 Jun 2010 11:28:54 +0000 (21:28 +1000)]
Added snew_aligned and sfree_aligned for managing n-byte-
aligned memory for things like force tables and FFT buffers.
These use posix_memalign or memalign if found, and otherwise
fall back to bit-wise and-ing pointers returned by malloc
to achieve the alignment. This patch is autotools- and
cmake-aware.
Peter Kasson [Wed, 23 Jun 2010 20:43:10 +0000 (13:43 -0700)]
make CMake with GCC default to C99 off (gcc 4.3 and later have syntax changes)
Rossen Apostolov [Wed, 23 Jun 2010 14:46:32 +0000 (16:46 +0200)]
Increased SHARED_VERSION_INFO to 6:0:0 (closing bug 403)
Erik Lindahl [Wed, 23 Jun 2010 12:59:30 +0000 (14:59 +0200)]
Added gcc41 check
Gerrit Groenhof [Wed, 23 Jun 2010 12:16:29 +0000 (14:16 +0200)]
Merge branch 'master' into qmmm
Berk Hess [Wed, 23 Jun 2010 11:29:26 +0000 (13:29 +0200)]
removed statusio.h
Berk Hess [Wed, 23 Jun 2010 09:58:19 +0000 (11:58 +0200)]
fixed gmx_eneconv compiler warnings
Berk Hess [Wed, 23 Jun 2010 09:32:09 +0000 (11:32 +0200)]
fixed eneconv -dt option temporarily not writing averages
Maarten Wolf [Wed, 23 Jun 2010 08:13:40 +0000 (10:13 +0200)]
Fixed compiler warnings
Per Larsson [Wed, 23 Jun 2010 07:02:20 +0000 (09:02 +0200)]
Fixed the same typo in kernel400/410_ia32_sse2
Pär Bjelkmar [Tue, 22 Jun 2010 22:06:37 +0000 (00:06 +0200)]
Deleted double entries in atomtypes.
Carsten Kutzner [Tue, 22 Jun 2010 17:00:13 +0000 (19:00 +0200)]
g_tune_pme now also updates rlistlong etc.
Berk Hess [Tue, 22 Jun 2010 13:10:59 +0000 (15:10 +0200)]
corrected edr format issue introduced today
Berk [Tue, 22 Jun 2010 12:04:06 +0000 (14:04 +0200)]
added g_membed to programs.txt
Teemu Murtola [Tue, 22 Jun 2010 11:52:37 +0000 (13:52 +0200)]
Fixed gmxcpp directory search for include files.
All #include'd files are now searched first in the directory where the
including file is located, then in the directories specified with -I,
and finally in the GMXLIB search path. This should now work correctly
even if the file name contains a partial path, or if there are nested
includes.
Sander Pronk [Tue, 22 Jun 2010 11:44:25 +0000 (13:44 +0200)]
More C90 fixes in membed.
Sander Pronk [Tue, 22 Jun 2010 11:30:14 +0000 (13:30 +0200)]
C90 fixes.
Sander Pronk [Tue, 22 Jun 2010 11:11:05 +0000 (13:11 +0200)]
vmdio error message fix.
Sander Pronk [Tue, 22 Jun 2010 10:52:41 +0000 (12:52 +0200)]
Most (if not all) file operations are now thread safe.
The basic data structures and call interfaces in gmxfio and trxio have
been changed to allow for thread-safety (the original ones relied on global
variables to keep part of their state in).
Reading and writing from and to files with gmxfio has changed:
there is a file input/output data structure, and function names
are now more descriptive.
Reading trajectories has changed: there is a status data strucuture to keep
track of frame numbers and the file pointer.
Berk [Tue, 22 Jun 2010 10:46:32 +0000 (12:46 +0200)]
EM now always writes last trr frame again
Per Larsson [Tue, 22 Jun 2010 08:20:56 +0000 (10:20 +0200)]
Added a ";" in nb_kernel430_ia32_sse2.c
Berk Hess [Mon, 21 Jun 2010 15:19:53 +0000 (17:19 +0200)]
add gmx_qsort routine, since glibc qsort is not threadsafe due to a bug
Carsten Kutzner [Mon, 21 Jun 2010 15:09:11 +0000 (17:09 +0200)]
g_tune_pme: add option to choose how nprocs is passed, add downscaling factor
Berk Hess [Mon, 21 Jun 2010 10:10:35 +0000 (12:10 +0200)]
fixed typo in fatal_error call
Szilard Pall [Sun, 20 Jun 2010 22:36:54 +0000 (00:36 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Szilard Pall [Sun, 20 Jun 2010 22:36:43 +0000 (00:36 +0200)]
Fixed GCC version checking in cmake
Peter Kasson [Sun, 20 Jun 2010 16:59:30 +0000 (09:59 -0700)]
fixed typo in previous commit
Peter Kasson [Sun, 20 Jun 2010 16:36:15 +0000 (09:36 -0700)]
Modified stat.c trr file check for FAHCORE.
Berk Hess [Fri, 18 Jun 2010 15:24:23 +0000 (17:24 +0200)]
now mdrun does not write the trr file when it would be empty
Berk Hess [Fri, 18 Jun 2010 15:04:48 +0000 (17:04 +0200)]
added env var GMX_MAXBACKUP
Per Larsson [Fri, 18 Jun 2010 12:31:08 +0000 (14:31 +0200)]
Fixed a typo
David van der Spoel [Fri, 18 Jun 2010 10:00:15 +0000 (12:00 +0200)]
Fixed Makefile.am leading to warnings.
Erik Marklund [Fri, 18 Jun 2010 09:44:39 +0000 (11:44 +0200)]
Removed fitting to rev. gem. recomb. model. It will return when the algortihms are more robust. -Erik Marklund
Erik Marklund [Fri, 18 Jun 2010 09:12:22 +0000 (11:12 +0200)]
Commented out the ballistic stuff and the fitting to to rev. gem. recomb. model. The gemiate ACF is still calculated. The commented-out features will return when I'm more confident in the stability of the algorithms. -Erik Marklund
Berk [Fri, 18 Jun 2010 08:27:45 +0000 (10:27 +0200)]
fixed pdb2gmx tip4p adn tip5p atom naming (although not in a clean way)
Berk [Fri, 18 Jun 2010 07:55:40 +0000 (09:55 +0200)]
pdb2gmx force field choices now start numbering at 1
Maarten Wolf [Fri, 18 Jun 2010 07:31:29 +0000 (09:31 +0200)]
Fix g_membed compilation error
Gerrit Groenhof [Fri, 18 Jun 2010 06:42:52 +0000 (08:42 +0200)]
Merge branch 'master' into qmmm
Per Larsson [Fri, 18 Jun 2010 05:47:51 +0000 (07:47 +0200)]
Changed erroneous #define DOUBLE to #define GMX_DOUBLE
that triggered all-vs-all loops in double precision
Maarten Wolf [Thu, 17 Jun 2010 14:29:39 +0000 (16:29 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Berk Hess [Thu, 17 Jun 2010 13:21:24 +0000 (15:21 +0200)]
fix for the previous mdrun -rerun commit
Berk Hess [Thu, 17 Jun 2010 12:56:00 +0000 (14:56 +0200)]
mdrun -rerun now reads the rerun traj only on the master nodes and now also works with PD
Berk Hess [Thu, 17 Jun 2010 12:22:33 +0000 (14:22 +0200)]
minor update for previous replex bugfix
Carsten Kutzner [Thu, 17 Jun 2010 12:14:56 +0000 (14:14 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Carsten Kutzner [Thu, 17 Jun 2010 12:14:10 +0000 (14:14 +0200)]
fixed tuning for loadleveler and updated it to modified mdrun options
Berk Hess [Thu, 17 Jun 2010 12:09:05 +0000 (14:09 +0200)]
fixed mdrun -rerun giving NaN with dispcorr
Berk Hess [Thu, 17 Jun 2010 10:11:03 +0000 (12:11 +0200)]
added water model selection and list file to pdb2gmx
Berk Hess [Thu, 17 Jun 2010 09:45:55 +0000 (11:45 +0200)]
made a separate tips3p.itp file for CHARMM
Berk Hess [Thu, 17 Jun 2010 07:35:55 +0000 (09:35 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Per Larsson [Thu, 17 Jun 2010 06:20:08 +0000 (08:20 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Per Larsson [Thu, 17 Jun 2010 06:18:18 +0000 (08:18 +0200)]
Fixed inner GB scale factor in double precision nb_kernel430-files
and updating of shift forces in some single precision files
Szilard Pall [Thu, 17 Jun 2010 01:10:41 +0000 (03:10 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Szilard Pall [Thu, 17 Jun 2010 01:10:30 +0000 (03:10 +0200)]
fixed minor bug in openmm_wrapper.cpp
Szilard Pall [Thu, 17 Jun 2010 01:08:07 +0000 (03:08 +0200)]
Implemented (buggy) gcc 4.1.x check in cmake.
kasson [Thu, 17 Jun 2010 00:41:57 +0000 (17:41 -0700)]
Changed HAVE_COPYFILE check to HAVE_COPYFILE_H in futil.c
kasson [Thu, 17 Jun 2010 00:38:25 +0000 (17:38 -0700)]
Merge branch 'master' of git://git.gromacs.org/gromacs
kasson [Wed, 16 Jun 2010 21:15:00 +0000 (14:15 -0700)]
Fixing #if statement.
kasson [Wed, 16 Jun 2010 21:09:27 +0000 (14:09 -0700)]
Added defined() to #if macros
kasson [Wed, 16 Jun 2010 18:39:11 +0000 (11:39 -0700)]
Merge branch 'mymaster'
Rossen Apostolov [Wed, 16 Jun 2010 18:23:06 +0000 (20:23 +0200)]
Small cleanup of the openmm section in mdrun.c
Peter Kasson [Wed, 16 Jun 2010 16:13:10 +0000 (09:13 -0700)]
Changed some SSE typecasts to macros; fixing ICC/Windows compile errors.
Berk Hess [Wed, 16 Jun 2010 15:01:36 +0000 (17:01 +0200)]
added spce to charmm27
Berk Hess [Wed, 16 Jun 2010 14:35:10 +0000 (16:35 +0200)]
fixed MPI crash when nat_home=0 in DD
Berk Hess [Wed, 16 Jun 2010 12:17:17 +0000 (14:17 +0200)]
restored the old order of the mdrun option and removed the -addpart option (replaced by -noappend)
Carsten Kutzner [Wed, 16 Jun 2010 12:00:08 +0000 (14:00 +0200)]
fixed g_tune_pme for the use with IBM's poe
Rossen Apostolov [Wed, 16 Jun 2010 11:12:33 +0000 (13:12 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
Rossen Apostolov [Wed, 16 Jun 2010 11:07:48 +0000 (13:07 +0200)]
Fixed the command line options for GPU binaries.
Now the GPU binaries will display all CPU options, even if they are not
applicable. The GPU specific "-device" option won't appear in the CPU builds though.
Berk Hess [Wed, 16 Jun 2010 10:50:59 +0000 (12:50 +0200)]
replaced more gmx_fatal by collective calls in DD
Berk Hess [Wed, 16 Jun 2010 09:49:13 +0000 (11:49 +0200)]
fixed atom naming in encad c-termini
Berk Hess [Wed, 16 Jun 2010 08:28:43 +0000 (10:28 +0200)]
with nsteps=-1 mdrun now prints ns/day estimate
Berk Hess [Wed, 16 Jun 2010 08:15:32 +0000 (10:15 +0200)]
added nsteps=-1 option to mdp_opt.html
Berk Hess [Wed, 16 Jun 2010 08:14:04 +0000 (10:14 +0200)]
all energy minimizers now do 0 steps with nsteps=0 and unlimited number of steps with nsteps=-1
Per Larsson [Wed, 16 Jun 2010 05:36:20 +0000 (07:36 +0200)]
Added a check in grompp for nstgbradii<1.
This fixes bug 436.
Berk Hess [Tue, 15 Jun 2010 09:33:03 +0000 (11:33 +0200)]
fixed incorrect pdb2gmx CYS2 to CYS renaming which generated an error
Berk Hess [Tue, 15 Jun 2010 09:07:58 +0000 (11:07 +0200)]
allvsall loops now trigger particle decomposition
Berk Hess [Tue, 15 Jun 2010 08:49:26 +0000 (10:49 +0200)]
fatal_error in the DD initialization now calls MPI_Finalize iso MPI_Abort when possible
Sander Pronk [Tue, 15 Jun 2010 07:58:42 +0000 (09:58 +0200)]
Fixed return values for MPI_Comm_compare in thread_mpi.
David van der Spoel [Mon, 14 Jun 2010 21:07:00 +0000 (23:07 +0200)]
Fixed make_edi.c
David van der Spoel [Mon, 14 Jun 2010 20:50:55 +0000 (22:50 +0200)]
Merge branch 'master' of git.gromacs.org:gromacs
David van der Spoel [Mon, 14 Jun 2010 20:50:17 +0000 (22:50 +0200)]
Added more fixes in comment texts, generously provided by Nicholas Breen.
Sander Pronk [Mon, 14 Jun 2010 18:28:49 +0000 (20:28 +0200)]
Added MPI_Comm_compare() to thread_mpi.
Berk Hess [Mon, 14 Jun 2010 13:42:29 +0000 (15:42 +0200)]
added -cwd option to pdb2gmx
Teemu Murtola [Sun, 13 Jun 2010 17:45:53 +0000 (19:45 +0200)]
Fixed a compiler warning.
At least GCC 4.0 complained about possible use of an uninitialized
variable, although there was no combination of conditionals that could
cause this, so the variable is now initialized to zero.
Michael Shirts [Sat, 12 Jun 2010 19:58:05 +0000 (15:58 -0400)]
Raised the NHCHAINLENGTH default to 10
Sander Pronk [Sat, 12 Jun 2010 09:15:40 +0000 (11:15 +0200)]
More C90 pedantry.
David van der Spoel [Sat, 12 Jun 2010 07:05:01 +0000 (09:05 +0200)]
Fixed a lot of spelling errors in comments and documentation, collected by
Nicholas Breen. This fixes bug 435.
Peter Kasson [Fri, 11 Jun 2010 20:53:05 +0000 (22:53 +0200)]
Modifications in fsync routines for checkpoints.
Sander Pronk [Fri, 11 Jun 2010 19:00:52 +0000 (21:00 +0200)]
Fixed another batch of // comments.