[ViewVC] Log of: OpenMD/branches/development/src/nonbonded/Electrostatic.cpp

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: 38907 byte(s)
Diff to previous 1766

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

Revision 1766 - (view) (annotate) - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 9 months ago) by gezelter
File length: 38883 byte(s)
Diff to previous 1761

Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.

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: 38868 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: 38593 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: 38469 byte(s)
Diff to previous 1750

bugfixes for self interactions (particularly in parallel)

Revision 1750 - (view) (annotate) - [select for diffs]
Modified Thu Jun 7 12:53:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 38471 byte(s)
Diff to previous 1734

Fixing some bugs in optimization, fixing status functions so that they
dump correctly (although some things are deferred until the Stats is
accumulator-based).

Revision 1734 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:49:36 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 38450 byte(s)
Diff to previous 1723

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

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: 38156 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: 37322 byte(s)
Diff to previous 1720

Fixing some bugs

Revision 1720 - (view) (annotate) - [select for diffs]
Modified Thu May 24 01:48:29 2012 UTC (12 years, 11 months ago) by gezelter
File length: 36140 byte(s)
Diff to previous 1718

Fixed a few bugs in that last commit

Revision 1718 - (view) (annotate) - [select for diffs]
Modified Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
File length: 36016 byte(s)
Diff to previous 1710

Adding fluctuating charges, still a work in progress

Revision 1710 - (view) (annotate) - [select for diffs]
Modified Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
File length: 33878 byte(s)
Diff to previous 1668

Added an adapter layer between the AtomType and the rest of the code to 
handle the bolt-on capabilities of new types. 

Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.

Started to add infrastructure for Polarizable and fluc-Q calculations.

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: 37408 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: 37363 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: 37297 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: 36492 byte(s)
Diff to previous 1601

Fixed a parallel bug in computing exclude lists.
Added file versioning information in MD files.
Still tracking down cutoff group bugs.

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: 36236 byte(s)
Diff to previous 1587

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

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: 39529 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: 36957 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: 36886 byte(s)
Diff to previous 1582

bug fixes.

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: 36867 byte(s)
Diff to previous 1571

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

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: 36857 byte(s)
Diff to previous 1554

Added Atypes to new C++ force decomposition.

Revision 1554 - (view) (annotate) - [select for diffs]
Modified Sat Apr 30 02:54:02 2011 UTC (14 years ago) by gezelter
File length: 36861 byte(s)
Diff to previous 1549

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
File length: 36374 byte(s)
Diff to previous 1545

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

Revision 1545 - (view) (annotate) - [select for diffs]
Modified Fri Apr 8 21:25:19 2011 UTC (14 years ago) by gezelter
File length: 36401 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, 3 months ago) by gezelter
File length: 36421 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
File length: 36372 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, 4 months ago) by gezelter
File length: 36334 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, 6 months ago) by gezelter
File length: 32776 byte(s)
Diff to previous 1504

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

Revision 1504 - (view) (annotate) - [select for diffs]
Modified Sat Oct 2 20:41:53 2010 UTC (14 years, 7 months ago) by gezelter
File length: 32127 byte(s)
Diff to previous 1502

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
File length: 32139 byte(s)

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

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