[ViewVC] Log of: OpenMD/trunk/src/brains/ForceManager.cpp

Revision 1993 - (view) (annotate) - [select for diffs]
Modified Tue Apr 29 17:32:31 2014 UTC (11 years ago) by gezelter
File length: 37611 byte(s)
Diff to previous 1987

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

Revision 1987 - (view) (annotate) - [select for diffs]
Modified Thu Apr 17 19:07:31 2014 UTC (11 years, 1 month ago) by gezelter
File length: 37324 byte(s)
Diff to previous 1969

Removing vestiges of deprecated MPI:: namespace C++ MPI bindings

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: 37971 byte(s)
Diff to previous 1925

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

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: 37378 byte(s)
Diff to previous 1924

More ewald fixes, reporting reciprocal potential in stats.

Revision 1924 - (view) (annotate) - [select for diffs]
Modified Mon Aug 5 21:46:11 2013 UTC (11 years, 9 months ago) by gezelter
File length: 37333 byte(s)
Diff to previous 1923

Ewald fixes

Revision 1923 - (view) (annotate) - [select for diffs]
Modified Mon Aug 5 16:13:46 2013 UTC (11 years, 9 months ago) by gezelter
File length: 37348 byte(s)
Diff to previous 1921

debugging Ewald implementation

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: 37288 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: 37273 byte(s)
Diff to previous 1896

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

Revision 1896 - (view) (annotate) - [select for diffs]
Modified Tue Jul 2 20:02:31 2013 UTC (11 years, 10 months ago) by gezelter
File length: 36987 byte(s)
Diff to previous 1895

Speedup tests

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: 36997 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: 36993 byte(s)
Diff to previous 1880

Some performance improvements

Revision 1880 - (view) (annotate) - [select for diffs]
Modified Mon Jun 17 18:28:30 2013 UTC (11 years, 11 months ago) by gezelter
File length: 36930 byte(s)
Diff to previous 1879

Preparing for official 2.1 release (clean-up)

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: 36929 byte(s)
Diff to previous 1809

MERGE OpenMD development 1783:1878 into trunk

Revision 1809 - (view) (annotate) - [select for diffs]
Modified Mon Nov 5 19:41:28 2012 UTC (12 years, 6 months ago) by gezelter
File length: 34805 byte(s)
Diff to previous 1788

Odd bug for parallel simulations - when single-atom groups are row and column
indexed, the self-self interaction was correctly eliminated in the force
calculation, but not in the stress tensor calculation.

Revision 1788 - (view) (annotate) - [select for diffs]
Modified Wed Aug 29 20:17:07 2012 UTC (12 years, 8 months ago) by gezelter
File length: 34600 byte(s)
Diff to previous 1782

Fixed a bug in ForceManager and a compilation issue for cygwin

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: 34488 byte(s)
Diff to previous 1610

MERGE OpenMD development branch 1465:1781 into trunk

Revision 1610 - (view) (annotate) - [select for diffs]
Modified Fri Aug 12 14:37:25 2011 UTC (13 years, 9 months ago) by gezelter
File length: 12585 byte(s)
Diff to previous 1464

Fixed a clang compilation problem, added the ability to output
particle potential in the dump files.

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (14 years, 10 months ago) by gezelter
File length: 12586 byte(s)
Diff to previous 1448

removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers

Revision 1448 - (view) (annotate) - [select for diffs]
Modified Thu Jun 17 14:58:49 2010 UTC (14 years, 11 months ago) by gezelter
File length: 13033 byte(s)
Diff to previous 1442

mostly whitespace issues

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years ago) by gezelter
File length: 13023 byte(s)
Diff to previous 1390

Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 13023 byte(s)
Diff to previous 1292

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1292 - (view) (annotate) - [select for diffs]
Modified Fri Sep 12 20:51:22 2008 UTC (16 years, 8 months ago) by chuckv
File length: 12979 byte(s)
Diff to previous 1275

fixed thermo bug

Revision 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (16 years, 10 months ago) by cli2
File length: 12973 byte(s)
Diff to previous 1245

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1245 - (view) (annotate) - [select for diffs]
Modified Tue May 27 16:39:06 2008 UTC (16 years, 11 months ago) by chuckv
File length: 11528 byte(s)
Diff to previous 1215

Checking in changes for Hefland moment calculations

Revision 1215 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 21:22:37 2008 UTC (17 years, 3 months ago) by xsun
File length: 11395 byte(s)
Diff to previous 1126

fixed printing of memory available

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 1 month ago) by gezelter
File length: 11269 byte(s)
Diff to previous 998

Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 12978 byte(s)
Diff to previous 963

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (19 years ago) by tim
File length: 12588 byte(s)
Diff to previous 776

Adding single precision capabilities to c++ side

Revision 776 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 20:10:49 2005 UTC (19 years, 5 months ago) by gezelter
File length: 12556 byte(s)
Diff to previous 770

Got rid of spurious printing out of junk

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
File length: 12619 byte(s)
Diff to previous 749

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 749 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 6 months ago) by tim
File length: 12663 byte(s)
Diff to previous 691

OptionSectionParser get compiled

Revision 691 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 8754 byte(s)
Diff to previous 688

Still had some globals toUpper problems - these changes should fix those...

Revision 688 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 16:49:59 2005 UTC (19 years, 7 months ago) by tim
File length: 8753 byte(s)
Diff to previous 681

fix an index mismathcing between c and fortran

Revision 681 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (19 years, 7 months ago) by tim
File length: 8752 byte(s)
Diff to previous 665

Customized StatWriter is working

Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 7 months ago) by tim
File length: 8565 byte(s)
Diff to previous 664

rewrite Globals

Revision 664 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:57:16 2005 UTC (19 years, 7 months ago) by chuckv
File length: 7794 byte(s)
Diff to previous 645

Fix to forceManager to pass potential array to fortran.

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Oct 4 19:34:03 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 7432 byte(s)
Diff to previous 507

fixed an annoying mass ratio bug that results in simulation failure with massless particles

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 1 month ago) by gezelter
File length: 7435 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

Revision 246 - (view) (annotate) - [select for diffs]
Added Wed Jan 12 22:41:40 2005 UTC (20 years, 4 months ago) by gezelter
File length: 7657 byte(s)

merging new_design branch into OOPSE-2.0

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