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.
Rossen Apostolov [Mon, 16 Aug 2010 20:29:45 +0000 (22:29 +0200)]
Added support for improper dihedrals needed for CHARMM in OpenMM
Berk Hess [Mon, 16 Aug 2010 16:30:29 +0000 (18:30 +0200)]
gmx_rmpbc now guesses ePBC again for each frame
Berk Hess [Mon, 16 Aug 2010 15:57:15 +0000 (17:57 +0200)]
gmx_rmpbc gets natoms passed again, without natoms many tool could not parse trajectories of a part of the system. And added gmx_rmpbc_trxfr
Berk Hess [Mon, 16 Aug 2010 15:20:34 +0000 (17:20 +0200)]
put omp pragma's in fft5d.c between ifdef's
Sander Pronk [Mon, 16 Aug 2010 10:51:18 +0000 (12:51 +0200)]
Fixed xdr3dfcoord thread safety issues.
Sander Pronk [Mon, 16 Aug 2010 10:09:25 +0000 (12:09 +0200)]
Moved the OS-dependent part of gmx_fio_fsync() to futil.c
Berk Hess [Mon, 16 Aug 2010 09:51:47 +0000 (11:51 +0200)]
added openmp pragma's for the fft5d transpose routines
Berk Hess [Mon, 16 Aug 2010 09:41:20 +0000 (11:41 +0200)]
fixed mdrun writes tpidist.xvg on all nodes
Berk Hess [Mon, 16 Aug 2010 09:00:55 +0000 (11:00 +0200)]
fixed segv in mdrun with replica exchange
Berk Hess [Mon, 16 Aug 2010 08:59:50 +0000 (10:59 +0200)]
fixed fatal error in mdrun file appending with -multi or -seppot
Sander Pronk [Sat, 14 Aug 2010 16:01:07 +0000 (18:01 +0200)]
Fixed an issue with gmx_copy_file that would allow copies of empty files.
Teemu Murtola [Fri, 13 Aug 2010 15:14:26 +0000 (17:14 +0200)]
Cosmetic fixes for selection parsing.
The selection parser should now always replace any amount of whitespace
and line continuation with a single space in the pretty-printed
selection string. Also updated the parser generation script such that
it can be run from the root of the source tree.
Michael Shirts [Fri, 13 Aug 2010 13:03:16 +0000 (06:03 -0700)]
Trying to get vscale working with vv.
Teemu Murtola [Fri, 13 Aug 2010 09:42:24 +0000 (11:42 +0200)]
Fixed CMake build with CMake 2.6.2.
Apparently, older versions of CMake do not support parentheses inside if
expressions. They were only used in cmake/gmxCFlags.cmake for clarity,
so I removed them.
Berk Hess [Fri, 13 Aug 2010 09:07:57 +0000 (11:07 +0200)]
gmxcheck now prints rmsd's as %g iso %f
Berk Hess [Fri, 13 Aug 2010 09:07:18 +0000 (11:07 +0200)]
moved full precision real format definition to simple.h
hess [Fri, 13 Aug 2010 07:47:22 +0000 (09:47 +0200)]
fixed apme bug that caused slightly incorrect results when the grid was not divisible by the number of pme nodes in x or y
Erik Lindahl [Thu, 12 Aug 2010 14:55:46 +0000 (16:55 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 12 Aug 2010 14:55:42 +0000 (16:55 +0200)]
Added double precision SSE2 generalized born kernels. Note that these now _compile_, but they are not yet tested for accuracy (coming next week)
Berk Hess [Thu, 12 Aug 2010 14:45:06 +0000 (16:45 +0200)]
reverted the last, non-cosmetic change to pme.c
Berk Hess [Thu, 12 Aug 2010 13:29:31 +0000 (15:29 +0200)]
minor cosmetic changes in pme.c
Rossen Apostolov [Thu, 12 Aug 2010 12:22:45 +0000 (14:22 +0200)]
OpenMM: added support for AmberFF proper/improper torsion potentials.
Berk Hess [Thu, 12 Aug 2010 11:33:40 +0000 (13:33 +0200)]
made the pdb2gmx occupancy warning more obvious
Berk Hess [Thu, 12 Aug 2010 11:30:37 +0000 (13:30 +0200)]
fixed incorrect pdb2gmx output with multiple (altloc) atom entries in specbonds
Erik Lindahl [Thu, 12 Aug 2010 11:15:37 +0000 (13:15 +0200)]
Added ia32 all-vs-all kernels
Erik Lindahl [Thu, 12 Aug 2010 11:01:22 +0000 (13:01 +0200)]
Updated autoconf to work with renamed SSE2 x86-64 asm test file name too
Erik Lindahl [Thu, 12 Aug 2010 10:58:41 +0000 (12:58 +0200)]
Renamed SSE2 x86-64 asm test file to be consistent with other archs
Erik Lindahl [Thu, 12 Aug 2010 10:45:55 +0000 (12:45 +0200)]
Fixed typo to detect both x86_64->i386 and i386->x86_64 OS X architecture changes in cmake
Erik Lindahl [Thu, 12 Aug 2010 10:24:13 +0000 (12:24 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 12 Aug 2010 10:24:09 +0000 (12:24 +0200)]
Fixed a naming error introduced yesterday in 32bit SSE GB kernel 430
Erik Lindahl [Thu, 12 Aug 2010 10:23:09 +0000 (12:23 +0200)]
Fixed compiler errors for MSVC inline intrinsics and added a test to detect incorrect CMake OS X configurations.
Erik Lindahl [Thu, 12 Aug 2010 09:53:24 +0000 (11:53 +0200)]
Fixed checkpoint problem in 32 bits. We should always check for SIZEOF_GMX_OFF_T, since the implementation _might_ use long int instead of off_t on some hosts.
Rossen Apostolov [Thu, 12 Aug 2010 09:21:11 +0000 (11:21 +0200)]
Fixed a reverted version string in configure.ac
Rossen Apostolov [Thu, 12 Aug 2010 09:11:51 +0000 (11:11 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Rossen Apostolov [Thu, 12 Aug 2010 09:09:37 +0000 (11:09 +0200)]
Warnings about using broken MPI implementations.
The build system doesn't actually check for the MPI version, it just prints a warning.
Proper checks should be implemented though.
Rossen Apostolov [Thu, 12 Aug 2010 08:39:26 +0000 (10:39 +0200)]
Updated the CMake scripts for finding CUDA, LibXml2 and MPI with the latest 2.8.2 modules.
Erik Lindahl [Thu, 12 Aug 2010 08:09:51 +0000 (10:09 +0200)]
Removed extra TER records after chains we think are polymers - this easily
leads to cluttered PDB files for selections.
Erik Lindahl [Thu, 12 Aug 2010 00:32:33 +0000 (02:32 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Thu, 12 Aug 2010 00:32:28 +0000 (02:32 +0200)]
Fixed SSE kernels in double precision for Cmake, working in windows+osx, and fixed MSVC SSE intrinsics problems
Sander Pronk [Wed, 11 Aug 2010 18:18:40 +0000 (20:18 +0200)]
C++ type fixes in thread_mpi atomics.
Erik Lindahl [Wed, 11 Aug 2010 17:44:13 +0000 (19:44 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
Erik Lindahl [Wed, 11 Aug 2010 17:44:08 +0000 (19:44 +0200)]
Cmake and Nasm support for windows
Berk Hess [Wed, 11 Aug 2010 15:32:52 +0000 (17:32 +0200)]
removed -merge from the pdb2gmx manual and clarified the new -chainsep option
Rossen Apostolov [Wed, 11 Aug 2010 13:47:09 +0000 (15:47 +0200)]
Fixed broken linking with single precision fftw3 in CMake.
Even when the single precision libraries were found, CMake would
try to link against double precision ones.
Sander Pronk [Wed, 11 Aug 2010 13:02:50 +0000 (15:02 +0200)]
Cmake now honors CFLAGS/CXXFLAGS as much as it can.
Rossen Apostolov [Wed, 11 Aug 2010 12:19:41 +0000 (14:19 +0200)]
Added a new file INSTALL.cmake with installation instructions for using CMake.
The old INSTALL was renamed INSTALL.automake
Rossen Apostolov [Wed, 11 Aug 2010 11:38:24 +0000 (13:38 +0200)]
Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches