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root/OpenMD/branches/development/src/parallel/ForceMatrixDecomposition.cpp
Revision 1798 - (view) (annotate) - [select for diffs]
Modified Thu Sep 13 14:10:11 2012 UTC (12 years, 7 months ago) by gezelter
File length: 52609 byte(s)
Diff to previous 1787 
Merged trunk changes into the development branch
Revision 1787 - (view) (annotate) - [select for diffs]
Modified Wed Aug 29 18:13:11 2012 UTC (12 years, 8 months ago) by gezelter
File length: 52611 byte(s)
Diff to previous 1772 
Massive multipole rewrite
Revision 1772 - (view) (annotate) - [select for diffs]
Modified Tue Jul 31 14:00:05 2012 UTC (12 years, 9 months ago) by gezelter
File length: 52234 byte(s)
Diff to previous 1771 
Added the same fix for parallel runs
Revision 1771 - (view) (annotate) - [select for diffs]
Modified Fri Jul 27 17:34:10 2012 UTC (12 years, 9 months ago) by gezelter
File length: 51786 byte(s)
Diff to previous 1767 
Fixing a neighborlist bug
Revision 1767 - (view) (annotate) - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 9 months ago) by gezelter
File length: 51562 byte(s)
Diff to previous 1761 
Various fixes required to compile OpenMD with the MS Visual C++ compiler
Revision 1761 - (view) (annotate) - [select for diffs]
Modified Fri Jun 22 20:01:37 2012 UTC (12 years, 10 months ago) by gezelter
File length: 51543 byte(s)
Diff to previous 1760 
fixes for fluctuating charges
Revision 1760 - (view) (annotate) - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 51264 byte(s)
Diff to previous 1756 
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData
Revision 1756 - (view) (annotate) - [select for diffs]
Modified Mon Jun 18 18:23:20 2012 UTC (12 years, 10 months ago) by gezelter
File length: 50026 byte(s)
Diff to previous 1755 
bugfixes for self interactions (particularly in parallel)
Revision 1755 - (view) (annotate) - [select for diffs]
Modified Thu Jun 14 01:58:35 2012 UTC (12 years, 10 months ago) by gezelter
File length: 49436 byte(s)
Diff to previous 1736 
general bugfixes
Revision 1736 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:51:31 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 49767 byte(s)
Diff to previous 1723 
Fixed fluctuating charge forces
Revision 1723 - (view) (annotate) - [select for diffs]
Modified Thu May 24 20:59:54 2012 UTC (12 years, 11 months ago) by gezelter
File length: 49767 byte(s)
Diff to previous 1721 
Bug fixes for heat flux import
Revision 1721 - (view) (annotate) - [select for diffs]
Modified Thu May 24 14:17:42 2012 UTC (12 years, 11 months ago) by gezelter
File length: 46251 byte(s)
Diff to previous 1713 
Fixing some bugs
Revision 1713 - (view) (annotate) - [select for diffs]
Modified Sat May 19 14:21:02 2012 UTC (12 years, 11 months ago) by gezelter
File length: 44861 byte(s)
Diff to previous 1706 
adding communication and parallel support for fluctuating charges and
polarizability
Revision 1706 - (view) (annotate) - [select for diffs]
Modified Fri Apr 27 20:44:16 2012 UTC (13 years ago) by gezelter
File length: 42596 byte(s)
Diff to previous 1688 
fixed an initialization bug in Dump2XYZ
Revision 1688 - (view) (annotate) - [select for diffs]
Modified Wed Mar 14 17:56:01 2012 UTC (13 years, 1 month ago) by gezelter
File length: 42598 byte(s)
Diff to previous 1668 
Bug fixes for GB.  Now using strength parameter mixing ideas from Wu
et al. [J. Chem. Phys. 135, 155104 (2011)].  This helps get the
dissimilar particle mixing behavior to be the same whichever order the
two particles come in.  This does require that the force field file to
specify explicitly the values for epsilon in the cross (X), side-by-side (S), 
and end-to-end (E) configurations.
Revision 1668 - (view) (annotate) - [select for diffs]
Modified Fri Jan 6 19:03:05 2012 UTC (13 years, 3 months ago) by gezelter
File length: 42394 byte(s)
Diff to previous 1665 
Some fixes for CMake and single precision builds
Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File length: 42374 byte(s)
Diff to previous 1616 
updated copyright notices
Revision 1616 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 15:45:35 2011 UTC (13 years, 8 months ago) by gezelter
File length: 42308 byte(s)
Diff to previous 1613 
Fixing cutoff groups
Revision 1613 - (view) (annotate) - [select for diffs]
Modified Thu Aug 18 20:18:19 2011 UTC (13 years, 8 months ago) by gezelter
File length: 41919 byte(s)
Diff to previous 1612 
Fixed a parallel bug in computing exclude lists.
Added file versioning information in MD files.
Still tracking down cutoff group bugs.
Revision 1612 - (view) (annotate) - [select for diffs]
Modified Fri Aug 12 19:59:56 2011 UTC (13 years, 8 months ago) by gezelter
File length: 41745 byte(s)
Diff to previous 1601 
fixed an offset bug causing problems in MPI
Revision 1601 - (view) (annotate) - [select for diffs]
Modified Thu Aug 4 20:04:35 2011 UTC (13 years, 8 months ago) by gezelter
File length: 40941 byte(s)
Diff to previous 1593 
removed spurious prints, fixed one bug, but there's still a parallel problem
Revision 1593 - (view) (annotate) - [select for diffs]
Modified Fri Jul 15 21:35:14 2011 UTC (13 years, 9 months ago) by gezelter
File length: 42696 byte(s)
Diff to previous 1592 
test
Revision 1592 - (view) (annotate) - [select for diffs]
Modified Tue Jul 12 20:33:14 2011 UTC (13 years, 9 months ago) by gezelter
File length: 39919 byte(s)
Diff to previous 1591 
test
Revision 1591 - (view) (annotate) - [select for diffs]
Modified Tue Jul 12 15:25:07 2011 UTC (13 years, 9 months ago) by gezelter
File length: 39900 byte(s)
Diff to previous 1590 
Efficiency fix
Revision 1590 - (view) (annotate) - [select for diffs]
Modified Mon Jul 11 01:39:49 2011 UTC (13 years, 9 months ago) by gezelter
File length: 39310 byte(s)
Diff to previous 1589 
more bug fixes
Revision 1589 - (view) (annotate) - [select for diffs]
Modified Sun Jul 10 16:05:34 2011 UTC (13 years, 9 months ago) by gezelter
File length: 39143 byte(s)
Diff to previous 1588 
Fixing some parallel bugs
Revision 1588 - (view) (annotate) - [select for diffs]
Modified Sat Jul 9 15:05:59 2011 UTC (13 years, 9 months ago) by gezelter
File length: 38952 byte(s)
Diff to previous 1587 
fixed one MPI bug, working on another
Revision 1587 - (view) (annotate) - [select for diffs]
Modified Fri Jul 8 20:25:32 2011 UTC (13 years, 9 months ago) by gezelter
File length: 38778 byte(s)
Diff to previous 1586 
Fixes
Revision 1586 - (view) (annotate) - [select for diffs]
Modified Tue Jun 21 06:34:35 2011 UTC (13 years, 10 months ago) by gezelter
File length: 37416 byte(s)
Diff to previous 1584 
bug fixes
Revision 1584 - (view) (annotate) - [select for diffs]
Modified Fri Jun 17 20:16:35 2011 UTC (13 years, 10 months ago) by gezelter
File length: 37236 byte(s)
Diff to previous 1583 
bug fixes.
Revision 1583 - (view) (annotate) - [select for diffs]
Modified Thu Jun 16 22:00:08 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36830 byte(s)
Diff to previous 1582 
Bug squashing
Revision 1582 - (view) (annotate) - [select for diffs]
Modified Tue Jun 14 20:41:44 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36547 byte(s)
Diff to previous 1581 
Well, the potential energy values are still garbage, but the LJ sample
runs.
Revision 1581 - (view) (annotate) - [select for diffs]
Modified Mon Jun 13 22:13:12 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36589 byte(s)
Diff to previous 1579 
bug fixes
Revision 1579 - (view) (annotate) - [select for diffs]
Modified Thu Jun 9 20:26:29 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36437 byte(s)
Diff to previous 1577 
bug fixes (not done yet)
Revision 1577 - (view) (annotate) - [select for diffs]
Modified Wed Jun 8 20:26:56 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36859 byte(s)
Diff to previous 1576 
bug fixes
Revision 1576 - (view) (annotate) - [select for diffs]
Modified Wed Jun 8 16:05:07 2011 UTC (13 years, 10 months ago) by gezelter
File length: 36860 byte(s)
Diff to previous 1575 
migrating cutoff information from InteractionManager to ForceManager
Revision 1575 - (view) (annotate) - [select for diffs]
Modified Fri Jun 3 21:39:49 2011 UTC (13 years, 10 months ago) by gezelter
File length: 31421 byte(s)
Diff to previous 1571 
more parallel fixes
Revision 1571 - (view) (annotate) - [select for diffs]
Modified Fri May 27 16:45:44 2011 UTC (13 years, 11 months ago) by gezelter
File length: 27805 byte(s)
Diff to previous 1570 
Added Atypes to new C++ force decomposition.
Revision 1570 - (view) (annotate) - [select for diffs]
Modified Thu May 26 21:56:04 2011 UTC (13 years, 11 months ago) by gezelter
File length: 27237 byte(s)
Diff to previous 1569 
More fixes
Revision 1569 - (view) (annotate) - [select for diffs]
Modified Thu May 26 13:55:04 2011 UTC (13 years, 11 months ago) by gezelter
File length: 22544 byte(s)
Diff to previous 1568 
A few more fixes for the missing routines
Revision 1568 - (view) (annotate) - [select for diffs]
Modified Wed May 25 16:20:37 2011 UTC (13 years, 11 months ago) by gezelter
File length: 20524 byte(s)
Diff to previous 1567 
Added neighbor list check, and migrated skinThickness into
ForceDecomposition (and out of the InteractionManager).  Removed a
spurious inline.
Revision 1567 - (view) (annotate) - [select for diffs]
Modified Tue May 24 21:24:45 2011 UTC (13 years, 11 months ago) by gezelter
File length: 21025 byte(s)
Diff to previous 1562 
Fixed some busted stuff in buildNeighborList
Revision 1562 - (view) (annotate) - [select for diffs]
Modified Thu May 12 17:00:14 2011 UTC (13 years, 11 months ago) by gezelter
File length: 16416 byte(s)
Diff to previous 1554 
changes for cell linked lists
Revision 1554 - (view) (annotate) - [select for diffs]
Modified Sat Apr 30 02:54:02 2011 UTC (14 years ago) by gezelter
File length: 12359 byte(s)
Diff to previous 1551 
For efficiency, pointers instead of objects will be passed during main
force loop.
Revision 1551 - (view) (annotate) - [select for diffs]
Modified Thu Apr 28 18:38:21 2011 UTC (14 years ago) by gezelter
File length: 12329 byte(s)
Diff to previous 1549 
More changes for parallel
Revision 1549 - (view) (annotate) - [select for diffs]
Modified Wed Apr 27 18:38:15 2011 UTC (14 years ago) by gezelter
File length: 9011 byte(s)
Copied from: branches/development/src/parallel/ForceDecomposition.cpp revision 1547
Diff to previous 1547 
a few more tweaks   We're getting somewhat closer to deleting fortran.
Revision 1547 - (view) (annotate) - [select for diffs]
Modified Mon Apr 11 18:44:16 2011 UTC (14 years ago) by gezelter
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 8836 byte(s)
Diff to previous 1544 
more minor changes to help build
Revision 1544 - (view) (annotate) - [select for diffs]
Modified Fri Mar 18 19:31:52 2011 UTC (14 years, 1 month ago) by gezelter
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 8741 byte(s)
Diff to previous 1541 
More modifications for paralllel rewrite
Revision 1541 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 20:04:56 2011 UTC (14 years, 2 months ago) by gezelter
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 7637 byte(s)
Diff to previous 1540 
working on communicators
Revision 1540 - (view) (annotate) - [select for diffs]
Modified Mon Jan 17 21:34:36 2011 UTC (14 years, 3 months ago) by gezelter
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 6673 byte(s)
Diff to previous 1539 
changes for new parallel architecture
Revision 1539 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 22:31:31 2011 UTC (14 years, 3 months ago) by gezelter
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 5671 byte(s)
Diff to previous 1538 
Starting a Parallel architecture
Revision 1538 - (view) (annotate) - [select for diffs]
Added Tue Jan 11 18:58:12 2011 UTC (14 years, 3 months ago) by chuckv
Original Path: branches/development/src/parallel/ForceDecomposition.cpp
File length: 4037 byte(s) 
Adding parallel classes...

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