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

Revision 1930 - (view) (annotate) - [select for diffs]
Modified Mon Aug 19 13:51:04 2013 UTC (11 years, 9 months ago) by gezelter
File length: 11208 byte(s)
Diff to previous 1929

region fixes, performance boosts

Backing out fluc-rho and putting back the Electrostatic fluctuating
charge with coulomb integrals for atoms within a region.

Revision 1927 - (view) (annotate) - [select for diffs]
Modified Wed Aug 14 20:19:19 2013 UTC (11 years, 9 months ago) by gezelter
File length: 11110 byte(s)
Diff to previous 1895

FlucRho/EAM initial commit

Speed!

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: 10112 byte(s)
Diff to previous 1782

MERGE OpenMD development 1783:1878 into trunk

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1761 - (view) (annotate) - [select for diffs]
Modified Fri Jun 22 20:01:37 2012 UTC (12 years, 10 months ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 9801 byte(s)
Diff to previous 1760

fixes for fluctuating charges

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

Revision 1734 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:49:36 2012 UTC (12 years, 11 months ago) by jmichalk
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 9617 byte(s)
Diff to previous 1721

Fixed the Slater overlap integral code, added dVdFq to the self interaction.

Fixing some bugs

Revision 1711 - (view) (annotate) - [select for diffs]
Modified Sat May 19 02:58:35 2012 UTC (13 years ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 9045 byte(s)
Diff to previous 1665

Some fixes for DataStorage issues.  Removed outdated zangle stuff that
has been replaced by the more modern restraints.

updated copyright notices

Revision 1587 - (view) (annotate) - [select for diffs]
Modified Fri Jul 8 20:25:32 2011 UTC (13 years, 10 months ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 8825 byte(s)
Diff to previous 1583

Fixes

Bug squashing

Revision 1582 - (view) (annotate) - [select for diffs]
Modified Tue Jun 14 20:41:44 2011 UTC (13 years, 11 months ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 8551 byte(s)
Diff to previous 1575

Well, the potential energy values are still garbage, but the LJ sample
runs.

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
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 8523 byte(s)
Diff to previous 1554

Added Atypes to new C++ force decomposition.

For efficiency, pointers instead of objects will be passed during main
force loop. 

Revision 1549 - (view) (annotate) - [select for diffs]
Modified Wed Apr 27 18:38:15 2011 UTC (14 years ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 8432 byte(s)
Diff to previous 1545

a few more tweaks   We're getting somewhat closer to deleting fortran.

still busted, but much progress

Revision 1544 - (view) (annotate) - [select for diffs]
Modified Fri Mar 18 19:31:52 2011 UTC (14 years, 2 months ago) by gezelter
Original Path: branches/development/src/nonbonded/NonBondedInteraction.hpp
File length: 10190 byte(s)
Diff to previous 1536

More modifications for paralllel rewrite

compiles, builds and runs, but is very slow

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/NonBondedInteraction.hpp
File length: 10185 byte(s)
Diff to previous 1504

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

The C++ side now compiles.  Moving on to doForces

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/NonBondedInteraction.hpp
File length: 10110 byte(s)

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