Rossen Apostolov [Mon, 23 Aug 2010 14:29:44 +0000 (16:29 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Rossen Apostolov [Mon, 23 Aug 2010 14:29:08 +0000 (16:29 +0200)]
Fixed a typo about non-existing macro in OpenMM
Christoph Junghans [Mon, 23 Aug 2010 14:23:32 +0000 (16:23 +0200)]
Fixed threads flags in pc files for autotools
The problem is mainly that -pthread, which is saved in PTHREAD_CFLAGS, is
also needed by the linker and for that reason it has to appear in the libs
line of the pc files as well. For cmake this is not a problem, because
PTHREAD_LIBS is not empty.
Berk Hess [Mon, 23 Aug 2010 13:55:00 +0000 (15:55 +0200)]
removed the pdb2gmx -cwd option and updated the pdb2gmx description
Berk Hess [Mon, 23 Aug 2010 12:19:32 +0000 (14:19 +0200)]
pdb2gmx now prints the force field dir before the selection and checks for multiple dirs with the same name
Mark Abraham [Mon, 23 Aug 2010 09:51:36 +0000 (19:51 +1000)]
Two spelling fixes in comment and output
Pär Bjelkmar [Mon, 23 Aug 2010 09:37:15 +0000 (11:37 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Pär Bjelkmar [Mon, 23 Aug 2010 09:18:05 +0000 (11:18 +0200)]
Added CT3 termini and minor edit in doc file.
Berk Hess [Mon, 23 Aug 2010 07:52:45 +0000 (09:52 +0200)]
fixed mpi hang/crash with separate pme nodes and dd nodes without charges
Sander Pronk [Mon, 23 Aug 2010 07:27:14 +0000 (09:27 +0200)]
Completely removed all occurrences of 'inline' for xlc on ppc in thread_mpi.
Erik Lindahl [Sun, 22 Aug 2010 21:56:24 +0000 (23:56 +0200)]
Fixed uninitialized variable error in GB kernel with tabulated LJ
Erik Lindahl [Sun, 22 Aug 2010 21:10:00 +0000 (23:10 +0200)]
Fixed an unsigned/signed integer comparison
Erik Lindahl [Sun, 22 Aug 2010 21:09:40 +0000 (23:09 +0200)]
Fixed two more instances of strcasecmp->gmx_strcasecmp
Erik Lindahl [Sun, 22 Aug 2010 20:58:32 +0000 (22:58 +0200)]
Copied SSE intrinsics kernels from x86-64 to ia32
Erik Lindahl [Sun, 22 Aug 2010 20:33:30 +0000 (22:33 +0200)]
Replaced all occurences of str(n)casecmp with gmx_str(n)casecmp.
Erik Lindahl [Sun, 22 Aug 2010 20:02:26 +0000 (22:02 +0200)]
Fixed stupid mistake where a statement was placed before declarations.
Erik Lindahl [Sun, 22 Aug 2010 19:58:51 +0000 (21:58 +0200)]
Replaced testing of git version with testing for features
Erik Lindahl [Sun, 22 Aug 2010 17:08:05 +0000 (19:08 +0200)]
Fixed naming problems for double precision Fortran kernels
Erik Lindahl [Sun, 22 Aug 2010 17:06:15 +0000 (19:06 +0200)]
Fixed a typo in futil.h
Erik Lindahl [Sun, 22 Aug 2010 16:36:13 +0000 (18:36 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Sun, 22 Aug 2010 16:36:08 +0000 (18:36 +0200)]
Cleaned up all installed headers to remove strict dependence on config.h. Important settings are now detected directly from the compiler and environment, and non-important stuff has been removed or moved to source files.
Erik Lindahl [Sun, 22 Aug 2010 13:32:41 +0000 (15:32 +0200)]
Removed some unnecessary #ifdefs from string2.h; all our string routines should be prefixed with gmx_.
David van der Spoel [Sun, 22 Aug 2010 12:02:52 +0000 (14:02 +0200)]
Fixed bug 417.
Erik Lindahl [Sun, 22 Aug 2010 09:23:52 +0000 (11:23 +0200)]
Amber force fields now pass validation. Beta status removed.
Erik Lindahl [Sat, 21 Aug 2010 21:20:33 +0000 (23:20 +0200)]
Added F77 kernel setup headers
Erik Lindahl [Sat, 21 Aug 2010 21:20:02 +0000 (23:20 +0200)]
Fixed synchronization counter update for f77 kernels
Erik Lindahl [Sat, 21 Aug 2010 17:34:25 +0000 (19:34 +0200)]
Fixed a bug for GB OBC born radius calculation in SSE2 double precision
Erik Lindahl [Sat, 21 Aug 2010 17:33:36 +0000 (19:33 +0200)]
Fixed an uninitialized variable bug
Erik Lindahl [Sat, 21 Aug 2010 17:33:06 +0000 (19:33 +0200)]
Fixed a minor bug that caused Fortran builds to fail. File mode for xdr3dfcoord() is now derived from the XDR struct.
Erik Lindahl [Sat, 21 Aug 2010 17:32:12 +0000 (19:32 +0200)]
Dont write nonpolar surface energy to energy file if we dont use GB
Erik Lindahl [Sat, 21 Aug 2010 17:31:48 +0000 (19:31 +0200)]
Fixed so Fortran kernels work again
Erik Lindahl [Sat, 21 Aug 2010 17:29:16 +0000 (19:29 +0200)]
Upgraded to latest autoconf platform detection scripts
Erik Lindahl [Sat, 21 Aug 2010 14:08:02 +0000 (16:08 +0200)]
Fixed a chain rule error in double prec. SSE2 GB for OBC algorithm
Erik Lindahl [Sat, 21 Aug 2010 13:02:00 +0000 (15:02 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Sat, 21 Aug 2010 13:01:55 +0000 (15:01 +0200)]
Double precision SSE2 kernels for Generalized Born fixed & validated
Sander Pronk [Fri, 20 Aug 2010 13:02:30 +0000 (15:02 +0200)]
Added support for new mdp options controlling free energy perturbation output.
dhdl_derivatives & separate_dhdl_file are now new options controlling
whether to write derivatives, and whether to write to a separate dhdl.xvg file.
Implementation of these options is partial (as of yet).
Berk Hess [Fri, 20 Aug 2010 12:45:44 +0000 (14:45 +0200)]
added function do_cpte_n_reals to checkpoint.c
Berk Hess [Fri, 20 Aug 2010 11:48:55 +0000 (13:48 +0200)]
fixed automated DD/PME grid decomposition choice which excluded the optimum in certain cases
Berk Hess [Fri, 20 Aug 2010 09:34:52 +0000 (11:34 +0200)]
disabled optimized IBM BlueGene converts2ints macro because of bugzilla 429
Berk Hess [Fri, 20 Aug 2010 09:25:11 +0000 (11:25 +0200)]
increased tpx_generation which should have been done in the previous commit of tpxio.c:
0c288518
Berk Hess [Fri, 20 Aug 2010 09:05:06 +0000 (11:05 +0200)]
eneconv now copies the new delta_t entry
Berk Hess [Fri, 20 Aug 2010 09:00:07 +0000 (11:00 +0200)]
added dt to energy file frames
Berk Hess [Fri, 20 Aug 2010 08:35:09 +0000 (10:35 +0200)]
added free and some comment to deprecated close_trj
Berk Hess [Fri, 20 Aug 2010 07:48:13 +0000 (09:48 +0200)]
fixed segv's in g_anaeig
David van der Spoel [Thu, 19 Aug 2010 20:20:00 +0000 (22:20 +0200)]
Fixes more misery in function skipstr, where pointers were incremented
and then realloced. This had implications only for readin xpm files.
David van der Spoel [Thu, 19 Aug 2010 20:12:25 +0000 (22:12 +0200)]
Added two missing include files. Fixed horrible coding errors in function ltrim. Now code passes through valgrind (e.g. xpm2ps uses this).
Sander Pronk [Thu, 19 Aug 2010 14:11:56 +0000 (16:11 +0200)]
Fixed get_libdir() PATH search.
NOTE: getenv returns a shared pointer to a string that shouldn't be altered.
Rossen Apostolov [Thu, 19 Aug 2010 12:43:09 +0000 (14:43 +0200)]
Enable the Reference platform for OpenMM.
Michael Shirts [Thu, 19 Aug 2010 05:10:53 +0000 (01:10 -0400)]
Additional fixes to the nsttcouple and nstpcouple working correctly for trotter decompositions.
Michael Shirts [Thu, 19 Aug 2010 03:55:26 +0000 (23:55 -0400)]
Additional changes for setting nsttcouple
Michael Shirts [Thu, 19 Aug 2010 03:53:50 +0000 (23:53 -0400)]
Fix for readir.c so that nstpcouple and nsttcouple are the same when using MTTK for pressure.
Michael Shirts [Thu, 19 Aug 2010 03:16:52 +0000 (23:16 -0400)]
Fixed bug with md-vv and with v-rescale
Michael Shirts [Thu, 19 Aug 2010 02:36:25 +0000 (22:36 -0400)]
Proposed fix for v-rescale and berendsen for velocity verlet by rescaling at the time of coupling.
Michael Shirts [Thu, 19 Aug 2010 02:36:15 +0000 (22:36 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 23:42:42 +0000 (01:42 +0200)]
Updated GB SSE2 kernels, testing in progress now...
Michael Shirts [Wed, 18 Aug 2010 21:49:06 +0000 (17:49 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 20:41:34 +0000 (22:41 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 20:41:30 +0000 (22:41 +0200)]
Modified atom order in Amber nucleotide improper torsions to match amber 10
Erik Lindahl [Wed, 18 Aug 2010 19:33:33 +0000 (21:33 +0200)]
Modified improper torsion atom order in Amber TRP residues to conform to original amber10
Rossen Apostolov [Wed, 18 Aug 2010 14:58:01 +0000 (16:58 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Rossen Apostolov [Wed, 18 Aug 2010 14:53:46 +0000 (16:53 +0200)]
Fixed the execution order in OpenMM so that the generated trajectory frames correspond to the CPU ones.
Sander Pronk [Wed, 18 Aug 2010 13:39:02 +0000 (15:39 +0200)]
Cmake tests for SIGUSR1
Rossen Apostolov [Wed, 18 Aug 2010 13:35:49 +0000 (15:35 +0200)]
Preserve the .pl extentions to scripts.
Christoph Junghans [Wed, 18 Aug 2010 13:31:18 +0000 (15:31 +0200)]
cmake: do not suffix scripts
Christoph Junghans [Wed, 18 Aug 2010 12:33:56 +0000 (14:33 +0200)]
cmake: add so version to libs
Christoph Junghans [Wed, 18 Aug 2010 11:16:36 +0000 (13:16 +0200)]
cmake: make demux.pl and xplor2gmx.pl being installed with the right permissions
Christoph Junghans [Wed, 18 Aug 2010 10:06:21 +0000 (12:06 +0200)]
port lib suffixes to cmake
Erik Lindahl [Wed, 18 Aug 2010 11:59:23 +0000 (13:59 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 11:59:19 +0000 (13:59 +0200)]
Fix to write GB and surface energy to separate terms, rather than putting everything in GB12
Berk Hess [Wed, 18 Aug 2010 11:16:52 +0000 (13:16 +0200)]
reduced the warning limit for Berendsen T-coupling tau_t/dt to 5 steps
Michael Shirts [Wed, 18 Aug 2010 11:12:52 +0000 (07:12 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Michael Shirts [Wed, 18 Aug 2010 11:12:30 +0000 (07:12 -0400)]
Changed the way energy conservation bookeeping is done.
Berk Hess [Wed, 18 Aug 2010 09:59:18 +0000 (11:59 +0200)]
removed the bNEMD boolean from the main MD loop and stored it in gmx_ekindata_t
Berk Hess [Wed, 18 Aug 2010 09:44:00 +0000 (11:44 +0200)]
added some comment to group grompp assignment options
Berk Hess [Wed, 18 Aug 2010 09:43:19 +0000 (11:43 +0200)]
added group comparison to gmxcheck and print groups names in gmxdump
Erik Lindahl [Wed, 18 Aug 2010 08:43:22 +0000 (10:43 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 18 Aug 2010 08:43:14 +0000 (10:43 +0200)]
Enabled double precision all-vs-all kernels. Tested and appears to work for normal interactions, GB testing in progress.
Berk Hess [Wed, 18 Aug 2010 07:57:39 +0000 (09:57 +0200)]
fixed possible pathe string buffer overflow in get_libdir
Erik Lindahl [Wed, 18 Aug 2010 06:19:36 +0000 (08:19 +0200)]
Fixed simple typo in last commit
Erik Lindahl [Wed, 18 Aug 2010 06:18:06 +0000 (08:18 +0200)]
Fixed previous nasm-segv bug for intel-syntax SSE in the double precision SSE2 kernels too
Erik Lindahl [Tue, 17 Aug 2010 23:23:47 +0000 (01:23 +0200)]
Fixed 64-bit bug in SSE assembly (only visible with nasm)
Erik Lindahl [Tue, 17 Aug 2010 22:48:15 +0000 (00:48 +0200)]
Worked around an internal compiler error for MSVC when double was used with SSE2
Erik Lindahl [Tue, 17 Aug 2010 21:05:22 +0000 (23:05 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 17 Aug 2010 21:05:13 +0000 (23:05 +0200)]
Deprecated -ins option to g_hbond since nobody seems to support it.
Sander Pronk [Tue, 17 Aug 2010 20:44:28 +0000 (22:44 +0200)]
Fixed thread_mpi inline assembly issue and non-optimized compiles.
Sander Pronk [Tue, 17 Aug 2010 20:25:46 +0000 (22:25 +0200)]
fsync fix for FAH core.
Erik Lindahl [Tue, 17 Aug 2010 18:14:55 +0000 (20:14 +0200)]
Copied all-vs-all change from x86-64 to ia32 kernels too
Erik Lindahl [Tue, 17 Aug 2010 18:13:37 +0000 (20:13 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Tue, 17 Aug 2010 18:13:29 +0000 (20:13 +0200)]
Fixed potential error in coulomb energy, and maybe segfaults for small molecules in all-vs-all kernels
Michael Shirts [Tue, 17 Aug 2010 17:00:53 +0000 (13:00 -0400)]
Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4-5-patches
Christoph Junghans [Tue, 17 Aug 2010 15:44:17 +0000 (17:44 +0200)]
store custom GMX defines in pkgconfig files for cmake
Christoph Junghans [Tue, 17 Aug 2010 15:22:27 +0000 (17:22 +0200)]
fixed some out of srcdir build issue with cmake and GMXRC
Christoph Junghans [Tue, 17 Aug 2010 15:19:35 +0000 (17:19 +0200)]
store custom GMX defines in pkgconfig files for autotools
Christoph Junghans [Tue, 17 Aug 2010 14:17:14 +0000 (16:17 +0200)]
split libs in Template.mak
Christoph Junghans [Tue, 17 Aug 2010 14:02:36 +0000 (16:02 +0200)]
make cmake install a CMakeLists.txt for the template program
Berk Hess [Tue, 17 Aug 2010 13:28:56 +0000 (15:28 +0200)]
added function rescale_velocities
Roland Schulz [Tue, 17 Aug 2010 07:38:36 +0000 (03:38 -0400)]
Use always DIR_SEPARATOR
Roland Schulz [Tue, 17 Aug 2010 05:54:13 +0000 (01:54 -0400)]
Fix two Windows futil bugs:
1) Fexist for Directories
2) is_absolute with drive letter
Roland Schulz [Tue, 17 Aug 2010 01:56:35 +0000 (21:56 -0400)]
fixed spelling mistake introduced by
303d4543
Rossen Apostolov [Mon, 16 Aug 2010 20:53:36 +0000 (22:53 +0200)]
Removed the nb_kernel4xx_intel_syntax.c entries from the makefiles.