unknown [Mon, 17 Aug 2009 11:17:20 +0000 (13:17 +0200)]
Compiles in MSVC with cmake
Sander Pronk [Mon, 17 Aug 2009 09:05:10 +0000 (11:05 +0200)]
removed *s files, improved cmake/configure thread detection
Sander Pronk [Fri, 14 Aug 2009 18:40:06 +0000 (20:40 +0200)]
added cmake/ThreadMPI
Sander Pronk [Fri, 14 Aug 2009 18:36:01 +0000 (20:36 +0200)]
Added full thread_mpi library, it may even compile in Windows...
Sander Pronk [Sat, 8 Aug 2009 15:45:45 +0000 (17:45 +0200)]
thread_mpi now fully lock-free. cmpxch for pointers implemented, but needs to be tested on ppc&ia64
Sander Pronk [Fri, 7 Aug 2009 19:51:32 +0000 (21:51 +0200)]
better multicast protocol in thread_mpi
Sander Pronk [Thu, 6 Aug 2009 17:58:46 +0000 (19:58 +0200)]
new (faster&simpler) point-to-point protocol in thread_mpi.c.
Sander Pronk [Fri, 10 Jul 2009 16:54:14 +0000 (18:54 +0200)]
Now uses atomic instruction locks.
Sander Pronk [Fri, 10 Jul 2009 10:57:06 +0000 (12:57 +0200)]
checkpointing works with threads
Sander Pronk [Thu, 9 Jul 2009 14:00:59 +0000 (16:00 +0200)]
now starts threads at mdrunner; should still fix multisim.
Sander Pronk [Wed, 8 Jul 2009 18:06:22 +0000 (20:06 +0200)]
Ewald now thread-safe (and fails in the same binary reproducible way)
Sander Pronk [Tue, 7 Jul 2009 15:42:21 +0000 (17:42 +0200)]
MPI send/recv more forgiving of NULL ptrs, misc. thread-safety fixes in gmxlib
Sander Pronk [Mon, 6 Jul 2009 08:37:48 +0000 (10:37 +0200)]
more const-correctness fixes
Sander Pronk [Sat, 4 Jul 2009 20:03:49 +0000 (22:03 +0200)]
file names now const correct; builds in C++
Sander Pronk [Sat, 4 Jul 2009 09:46:10 +0000 (11:46 +0200)]
small thread-safety related fixes in gmxlib
Sander Pronk [Thu, 2 Jul 2009 16:11:24 +0000 (18:11 +0200)]
fixed allocation issue in libfn (futil.c).
Sander Pronk [Thu, 2 Jul 2009 13:30:02 +0000 (15:30 +0200)]
Merge branch 'thread_mpi' of git@git.gromacs.org:gromacs into thread_mpi
Sander Pronk [Thu, 2 Jul 2009 13:29:40 +0000 (15:29 +0200)]
wallcycles now available in threaded code
Sander Pronk [Thu, 2 Jul 2009 12:37:14 +0000 (14:37 +0200)]
fixed enxio.c NULL pointer issue
Sander Pronk [Thu, 2 Jul 2009 12:11:03 +0000 (14:11 +0200)]
fixed faulty fp_ene check in mdebin.c
Sander Pronk [Thu, 2 Jul 2009 08:44:56 +0000 (10:44 +0200)]
fixed thread-safety in checkpoint.c, tcontrol.c
Sander Pronk [Wed, 1 Jul 2009 16:29:43 +0000 (18:29 +0200)]
enxio is thread safe (and quite possibly works)
Sander Pronk [Wed, 1 Jul 2009 15:05:38 +0000 (17:05 +0200)]
now compiles with configure
Sander Pronk [Wed, 1 Jul 2009 13:43:16 +0000 (15:43 +0200)]
more thread-safety issues in gmxlib
Sander Pronk [Wed, 1 Jul 2009 13:26:21 +0000 (15:26 +0200)]
added warning
Sander Pronk [Wed, 1 Jul 2009 13:22:43 +0000 (15:22 +0200)]
probably fixed gmxfio.c
Sander Pronk [Wed, 1 Jul 2009 12:58:59 +0000 (14:58 +0200)]
misc. gmxlib fixes
Sander Pronk [Wed, 1 Jul 2009 09:54:45 +0000 (11:54 +0200)]
changed cmake/configure GMX_THREADS/GMX_THREAD_SHM_FDECOMP option names
Sander Pronk [Tue, 30 Jun 2009 16:56:35 +0000 (18:56 +0200)]
added output_env_t type for querying time scales, and xmgrace output types
Sander Pronk [Tue, 30 Jun 2009 09:57:55 +0000 (11:57 +0200)]
copyrite, statutil and futil fully thread-safe
Sander Pronk [Tue, 30 Jun 2009 06:00:02 +0000 (08:00 +0200)]
made a replacement for strtok: gmx_strsep.
Sander Pronk [Sat, 27 Jun 2009 14:42:47 +0000 (16:42 +0200)]
small changes to filenm (a lot still needs to be fixed)
Sander Pronk [Sat, 27 Jun 2009 12:57:59 +0000 (14:57 +0200)]
atoi/atof are not thread-safe: replaced all instances with strtol/strtod
Sander Pronk [Fri, 26 Jun 2009 16:30:51 +0000 (18:30 +0200)]
fixed reduce semantics
Sander Pronk [Fri, 26 Jun 2009 10:26:06 +0000 (12:26 +0200)]
Fixed MPI_Reduce, added tMPI_Reduce_fast.
Sander Pronk [Thu, 25 Jun 2009 18:43:12 +0000 (20:43 +0200)]
now runs (correctly) without long-range forces & load-balancing
Sander Pronk [Thu, 25 Jun 2009 16:47:29 +0000 (18:47 +0200)]
Merge branch 'thread_mpi' of git@git.gromacs.org:gromacs into thread_mpi
Sander Pronk [Thu, 25 Jun 2009 15:46:48 +0000 (17:46 +0200)]
temporarily disabled gmx_wallcycles
Sander Pronk [Thu, 25 Jun 2009 13:51:07 +0000 (15:51 +0200)]
Fixed many thread-unsafe bits of code; only gmx_wallcycle and long-range corrections left
Sander Pronk [Wed, 24 Jun 2009 16:57:56 +0000 (18:57 +0200)]
Merge branch 'thread_mpi' of git@git.gromacs.org:gromacs into thread_mpi
Sander Pronk [Wed, 24 Jun 2009 15:08:58 +0000 (17:08 +0200)]
Many thread-safety fixes in mdlib; better error reporting in thread_mpi, small optimizations in network.c
Sander Pronk [Thu, 18 Jun 2009 17:19:25 +0000 (19:19 +0200)]
Merge branch 'thread_mpi' of git@git.gromacs.org:gromacs into thread_mpi
Sander Pronk [Thu, 18 Jun 2009 17:18:36 +0000 (19:18 +0200)]
fixed troublesome MPI_Comm_group, MPI_Group_free
Sander Pronk [Thu, 18 Jun 2009 14:20:47 +0000 (16:20 +0200)]
fixed MPI_Comm_free in thread_mpi
Sander Pronk [Thu, 18 Jun 2009 11:11:49 +0000 (13:11 +0200)]
Merge branch 'thread_mpi' of git@git.gromacs.org:gromacs into thread_mpi
Sander Pronk [Thu, 18 Jun 2009 10:28:51 +0000 (12:28 +0200)]
automake works with threads; renamed cmake threads option
Sander Pronk [Wed, 17 Jun 2009 15:44:41 +0000 (17:44 +0200)]
better file locations, better cmake/configure handling
Sander Pronk [Thu, 18 Jun 2009 10:28:51 +0000 (12:28 +0200)]
automake works with threads; renamed cmake threads option
Berk Hess [Thu, 18 Jun 2009 09:53:36 +0000 (11:53 +0200)]
removed static variables and rearranged some data structures
Berk Hess [Thu, 18 Jun 2009 09:22:05 +0000 (11:22 +0200)]
made several variables const
Roland Schulz [Wed, 17 Jun 2009 22:37:00 +0000 (18:37 -0400)]
corrected segfault if running with GMX_CYCLE_BARRIER or GMX_CYCLE_ALL
Sander Pronk [Wed, 17 Jun 2009 15:44:41 +0000 (17:44 +0200)]
better file locations, better cmake/configure handling
Sander Pronk [Wed, 17 Jun 2009 14:25:43 +0000 (16:25 +0200)]
fixed configure script
Sander Pronk [Wed, 17 Jun 2009 14:15:41 +0000 (16:15 +0200)]
Merge branch 'thread_mpi'
Berk Hess [Wed, 17 Jun 2009 14:12:35 +0000 (16:12 +0200)]
removed static variables
Sander Pronk [Wed, 17 Jun 2009 14:07:33 +0000 (16:07 +0200)]
intial commit of thread_mpi (compiles, but does not work)
Berk Hess [Wed, 17 Jun 2009 10:48:58 +0000 (12:48 +0200)]
implemented force constraining that work together with other constraining and removed all static constraint variables
Berk Hess [Wed, 17 Jun 2009 10:09:02 +0000 (12:09 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Berk Hess [Wed, 17 Jun 2009 10:08:48 +0000 (12:08 +0200)]
fixed a segv due to the recent cginfo change with mulitple pulse communication
Roland Schulz [Tue, 16 Jun 2009 11:59:22 +0000 (07:59 -0400)]
inconsistency check for simulatenous hard violation of LimLo and LimHi
in case of violation of LimLo or LimHi recursively optimizing subparts
more realistic dlb_flop
Berk Hess [Tue, 16 Jun 2009 10:06:08 +0000 (12:06 +0200)]
fixed charged group move too far error with triclinic cells due to rounding effects
Berk Hess [Tue, 16 Jun 2009 09:17:40 +0000 (11:17 +0200)]
fixed incorrect atom names in improper for NH2 which generated a fatal error
Berk Hess [Mon, 15 Jun 2009 14:29:58 +0000 (16:29 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Berk Hess [Mon, 15 Jun 2009 14:29:47 +0000 (16:29 +0200)]
changed the global cginfo array to an array per molecule block
Teemu Murtola [Mon, 15 Jun 2009 14:00:40 +0000 (17:00 +0300)]
More modular memory handling of selection values.
Fixed a bug that could cause srenew() to be called for pointers that were not
allocated with snew().
At the same time, changed the memory handling inside gmx_ana_selvalue_t to
go through functions more than previously to avoid reintroducing this bug.
Berk Hess [Mon, 15 Jun 2009 07:49:15 +0000 (09:49 +0200)]
delayed the switch to the compressed list from factor 4 to 9
Berk Hess [Fri, 12 Jun 2009 17:09:18 +0000 (19:09 +0200)]
implemented a low memory usage global to local atom lookup method for high parallelization
Berk Hess [Fri, 12 Jun 2009 17:04:55 +0000 (19:04 +0200)]
implemented a low memory usage global to local atom lookup method for high parallelization
Roland Schulz [Fri, 12 Jun 2009 16:05:05 +0000 (12:05 -0400)]
given more information when running with PRINT_ALLOC_KB (also output correctly in MB)
Berk Hess [Thu, 11 Jun 2009 15:18:48 +0000 (17:18 +0200)]
replaced mpi_gather and summing by mpi_reduce for nrnb
Berk Hess [Thu, 11 Jun 2009 14:28:44 +0000 (16:28 +0200)]
removed superfluous memory allocation, helps a lot for large systems
Berk Hess [Thu, 11 Jun 2009 14:28:15 +0000 (16:28 +0200)]
removed superfluous memory allocation, helps a lot for large systems
Berk Hess [Wed, 10 Jun 2009 16:35:35 +0000 (18:35 +0200)]
added counters for DD load and DLB bounds communication and implemented optional less frequent DLB
Berk Hess [Wed, 10 Jun 2009 15:04:21 +0000 (17:04 +0200)]
Merge branch 'master' of git@git.gromacs.org:gromacs
Berk Hess [Wed, 10 Jun 2009 15:03:35 +0000 (17:03 +0200)]
Fixed a bug when DLB gets turned on, introduced in the previous commit of domdec.c
Teemu Murtola [Wed, 10 Jun 2009 14:49:32 +0000 (17:49 +0300)]
Merge branch 'char-valued-selmethods'
Teemu Murtola [Tue, 9 Jun 2009 14:23:48 +0000 (17:23 +0300)]
New character-valued selection keywords.
It is now possible to select atoms by chain ID, the alternate location field
in PDBs, and by the residue insertion code.
Teemu Murtola [Tue, 9 Jun 2009 14:09:38 +0000 (17:09 +0300)]
Added a SMETH_CHARVAL flag for selection methods.
The new flag makes it significantly easier to write selection methods that
return single-character strings.
Teemu Murtola [Tue, 9 Jun 2009 13:01:46 +0000 (16:01 +0300)]
Removed special-case handling from _gmx_selvalue_reserve().
The function behaves now much more predictably, and special cases are
handled outside.
Teemu Murtola [Mon, 8 Jun 2009 15:44:45 +0000 (18:44 +0300)]
More modular handling of selection types and values.
Changing selection element types and allocating memory for selection
values are now handled through function calls instead of modifying the
structures directly in several different places in the code.
Berk Hess [Mon, 8 Jun 2009 15:37:55 +0000 (17:37 +0200)]
Fixed DLB cell_size not being up to date when staggering limits were violated, this never gave errors, only less load balancing.Changed angular comm removal error into a warning
Sander Pronk [Mon, 8 Jun 2009 15:15:47 +0000 (17:15 +0200)]
these files shouldn't be here
Teemu Murtola [Mon, 8 Jun 2009 13:17:53 +0000 (16:17 +0300)]
Fixed line numbers in generated Bison/Flex files.
The #line directives in the generated files were not up-to-date with the
source files.
The regenerage_parser.sh script now also has executable permissions.
Teemu Murtola [Mon, 8 Jun 2009 13:16:36 +0000 (16:16 +0300)]
Added config.h.in to .gitignore.
Teemu Murtola [Mon, 8 Jun 2009 13:15:15 +0000 (16:15 +0300)]
Removed some empty bogus files (*bm, *h).
Teemu Murtola [Mon, 8 Jun 2009 12:52:39 +0000 (15:52 +0300)]
Added a program for testing/debugging selections.
The program is src/gmxlib/selection/test_selection, but is not built by
default.
Teemu Murtola [Mon, 8 Jun 2009 11:38:33 +0000 (14:38 +0300)]
New simple selection keywords.
Implemented selection keywords to select atoms based on mass, charge,
B-factor, and occupancy.
Teemu Murtola [Mon, 8 Jun 2009 09:23:29 +0000 (12:23 +0300)]
Fixed incorrect residue numbering in selections.
Erik Lindahl [Fri, 5 Jun 2009 11:07:33 +0000 (13:07 +0200)]
Removed warning about this being final CVS version now that git is live
Erik Lindahl [Fri, 5 Jun 2009 10:27:09 +0000 (12:27 +0200)]
Removed CVS-specific entries from Cmake config files.
Erik Lindahl [Fri, 5 Jun 2009 10:25:01 +0000 (12:25 +0200)]
Removed files no longer used after the cvs->git move.
Erik Lindahl [Fri, 5 Jun 2009 10:01:35 +0000 (12:01 +0200)]
Version bump in CMakeLists.txt to test git commit emails
Erik Lindahl [Fri, 5 Jun 2009 09:35:22 +0000 (11:35 +0200)]
Removed old unused windows config file (we now use cmake)
Erik Lindahl [Fri, 5 Jun 2009 09:33:30 +0000 (11:33 +0200)]
version bump in configure.ac
Erik Lindahl [Thu, 4 Jun 2009 20:56:30 +0000 (22:56 +0200)]
Added files for git to ignore
Erik Lindahl [Thu, 4 Jun 2009 17:38:27 +0000 (19:38 +0200)]
Restored a real version string after the cvs->git move
Erik Lindahl [Thu, 4 Jun 2009 16:54:01 +0000 (18:54 +0200)]
Removed Id tags from master branch since they will no longer be updated with git.
lindahl [Wed, 3 Jun 2009 23:56:03 +0000 (23:56 +0000)]
Testing write lock.
lindahl [Wed, 3 Jun 2009 23:47:39 +0000 (23:47 +0000)]
Testing read-only again...
lindahl [Wed, 3 Jun 2009 23:45:50 +0000 (23:45 +0000)]
Testing cvs read-only property...