[ViewVC] Log of: OpenMD/trunk/src/nonbonded/Electrostatic.hpp

Revision 1993 - (view) (annotate) - [select for diffs]
Modified Tue Apr 29 17:32:31 2014 UTC (11 years ago) by gezelter
File length: 8469 byte(s)
Diff to previous 1969

Added sitePotentials for the Choi et al. potential-frequency maps for nitriles

Revision 1969 - (view) (annotate) - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
File length: 8379 byte(s)
Diff to previous 1932

Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

Revision 1932 - (view) (annotate) - [select for diffs]
Modified Wed Aug 21 16:52:56 2013 UTC (11 years, 8 months ago) by gezelter
File length: 8223 byte(s)
Diff to previous 1925

Backed out some region nonsense

Revision 1925 - (view) (annotate) - [select for diffs]
Modified Wed Aug 7 15:24:16 2013 UTC (11 years, 9 months ago) by gezelter
File length: 8217 byte(s)
Diff to previous 1921

More ewald fixes, reporting reciprocal potential in stats.

Revision 1921 - (view) (annotate) - [select for diffs]
Modified Thu Aug 1 18:23:07 2013 UTC (11 years, 9 months ago) by gezelter
File length: 8215 byte(s)
Diff to previous 1915

Fixed a few DumpWriter / FlucQ bugs.  Still working on Ewald, updated 
Quadrupolar test structures.

Revision 1915 - (view) (annotate) - [select for diffs]
Modified Mon Jul 29 17:55:17 2013 UTC (11 years, 9 months ago) by gezelter
File length: 8204 byte(s)
Diff to previous 1900

Added Legendre Correlation function (as a function of Z), working on architecture for Ewald
Fixed some bugs in FlucQ

Revision 1900 - (view) (annotate) - [select for diffs]
Modified Fri Jul 12 17:38:06 2013 UTC (11 years, 10 months ago) by gezelter
File length: 8205 byte(s)
Diff to previous 1895

Added self-interaction for shifted multipoles

Revision 1895 - (view) (annotate) - [select for diffs]
Modified Mon Jul 1 21:09:37 2013 UTC (11 years, 10 months ago) by gezelter
File length: 8153 byte(s)
Diff to previous 1893

Speed!

Revision 1893 - (view) (annotate) - [select for diffs]
Modified Wed Jun 19 17:19:07 2013 UTC (11 years, 10 months ago) by gezelter
File length: 7623 byte(s)
Diff to previous 1879

Some performance improvements

Revision 1879 - (view) (annotate) - [select for diffs]
Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 11 months ago) by gezelter
File length: 5700 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

Revision 1782 - (view) (annotate) - [select for diffs]
Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
File length: 5777 byte(s)
Diff to previous 1767

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1767 - (view) (annotate) - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5777 byte(s)
Diff to previous 1725

Various fixes required to compile OpenMD with the MS Visual C++ compiler

Revision 1725 - (view) (annotate) - [select for diffs]
Modified Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5782 byte(s)
Diff to previous 1721

Individual ForceField classes have been removed (they were essentially
all duplicates anyway).  

ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.

Revision 1721 - (view) (annotate) - [select for diffs]
Modified Thu May 24 14:17:42 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5787 byte(s)
Diff to previous 1718

Fixing some bugs

Revision 1718 - (view) (annotate) - [select for diffs]
Modified Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5786 byte(s)
Diff to previous 1665

Adding fluctuating charges, still a work in progress

Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5571 byte(s)
Diff to previous 1601

updated copyright notices

Revision 1601 - (view) (annotate) - [select for diffs]
Modified Thu Aug 4 20:04:35 2011 UTC (13 years, 9 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5505 byte(s)
Diff to previous 1584

removed spurious prints, fixed one bug, but there's still a parallel problem

Revision 1584 - (view) (annotate) - [select for diffs]
Modified Fri Jun 17 20:16:35 2011 UTC (13 years, 11 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5565 byte(s)
Diff to previous 1545

bug fixes.

Revision 1545 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 21:25:19 2011 UTC (14 years, 1 month ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5447 byte(s)
Diff to previous 1536

still busted, but much progress

Revision 1536 - (view) (annotate) - [select for diffs]
Modified Wed Jan 5 14:49:05 2011 UTC (14 years, 4 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5457 byte(s)
Diff to previous 1535

compiles, builds and runs, but is very slow

Revision 1535 - (view) (annotate) - [select for diffs]
Modified Fri Dec 31 18:31:56 2010 UTC (14 years, 4 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5454 byte(s)
Diff to previous 1528

Well, it compiles and builds, but still has a bus error at runtime.

Revision 1528 - (view) (annotate) - [select for diffs]
Modified Fri Dec 17 20:11:05 2010 UTC (14 years, 5 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5529 byte(s)
Diff to previous 1505

Doesn't build yet, but getting much closer...

Revision 1505 - (view) (annotate) - [select for diffs]
Modified Sun Oct 3 22:18:59 2010 UTC (14 years, 7 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5303 byte(s)
Diff to previous 1502

Less busted than it was on last check-in, but still won't completely
build.

Revision 1502 - (view) (annotate) - [select for diffs]
Added Sat Oct 2 19:53:32 2010 UTC (14 years, 7 months ago) by gezelter
Original Path: branches/development/src/nonbonded/Electrostatic.hpp
File length: 5202 byte(s)

Many changes, and we're not quite done with this phase yet.

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