[ViewVC] Log of: OpenMD/trunk/src/UseTheForce/DarkSide/gb.F90

Revision 1689 - (view) (annotate) - [select for diffs]
Modified Wed Mar 14 17:57:08 2012 UTC (13 years, 4 months ago) by gezelter
File length: 17400 byte(s)
Diff to previous 1687

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 1687 - (view) (annotate) - [select for diffs]
Modified Sat Mar 10 16:00:24 2012 UTC (13 years, 4 months ago) by gezelter
File length: 14182 byte(s)
Diff to previous 1464

Fixes for LLVM compilation
Bug fix for Gay Berne potential with switching functions

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (15 years ago) by gezelter
File length: 14209 byte(s)
Diff to previous 1442

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

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 2 months ago) by gezelter
File length: 14279 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, 8 months ago) by gezelter
File length: 14279 byte(s)
Diff to previous 1386

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

Revision 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (15 years, 9 months ago) by gezelter
File length: 14262 byte(s)
Diff to previous 1286

removing MPI responsibilities from the lowest level force routines.  This is
in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen,
gay-berne, sticky) to C++

Revision 1286 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 17:57:55 2008 UTC (16 years, 10 months ago) by gezelter
File length: 16135 byte(s)
Diff to previous 1010

Added support for scaled 1-2, 1-3 and 1-4 interactions.

Revision 1010 - (view) (annotate) - [select for diffs]
Modified Mon Jul 24 14:51:09 2006 UTC (19 years ago) by xsun
File length: 16087 byte(s)
Diff to previous 1006

fixed a getSigma bug

Revision 1006 - (view) (annotate) - [select for diffs]
Modified Mon Jul 17 18:13:26 2006 UTC (19 years ago) by xsun
File length: 16631 byte(s)
Diff to previous 1002

fixed d / sigma0 confusion

Revision 1002 - (view) (annotate) - [select for diffs]
Modified Fri Jul 7 19:44:54 2006 UTC (19 years ago) by gezelter
File length: 16615 byte(s)
Diff to previous 997

removed icc from C++ search lines, did some formatting work
on GB module, mucked around with a GB example

Revision 997 - (view) (annotate) - [select for diffs]
Modified Sat Jul 1 22:27:39 2006 UTC (19 years ago) by kdaily
File length: 16609 byte(s)
Diff to previous 983

fixed forces and torques for GB

Revision 983 - (view) (annotate) - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (19 years, 1 month ago) by gezelter
File length: 16116 byte(s)
Diff to previous 982

testing GB, removing CM drift in Langevin Dynamics, fixing a memory
leak, adding a visitor

Revision 982 - (view) (annotate) - [select for diffs]
Modified Mon Jun 5 18:44:05 2006 UTC (19 years, 1 month ago) by gezelter
File length: 15902 byte(s)
Diff to previous 981

Added methods to access GB_mu and GB_nu from the force field options

Revision 981 - (view) (annotate) - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (19 years, 1 month ago) by gezelter
File length: 15830 byte(s)
Diff to previous 960

Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).

Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).

Revision 960 - (view) (annotate) - [select for diffs]
Modified Wed May 17 15:37:15 2006 UTC (19 years, 2 months ago) by gezelter
File length: 24558 byte(s)
Diff to previous 819

Getting fortran side prepped for single precision...

Revision 819 - (view) (annotate) - [select for diffs]
Modified Fri Dec 16 21:52:50 2005 UTC (19 years, 7 months ago) by tim
File length: 24563 byte(s)
Diff to previous 762

changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability.  Changed some default
compile flags for the Sun architecture

Revision 762 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:02 2005 UTC (19 years, 8 months ago) by gezelter
File length: 24625 byte(s)
Diff to previous 689

Cutoff mixing fixes have been made.

Revision 689 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 17:03:37 2005 UTC (19 years, 9 months ago) by gezelter
File length: 24613 byte(s)
Diff to previous 686

fixed an MPI compilation bug in GayBerne

Revision 686 - (view) (annotate) - [select for diffs]
Modified Tue Oct 18 21:13:49 2005 UTC (19 years, 9 months ago) by gezelter
File length: 24611 byte(s)
Diff to previous 680

fixed gb/lj and gb/gb torques and a rotation matrix bug

Revision 680 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 22:42:07 2005 UTC (19 years, 9 months ago) by kdaily
File length: 25167 byte(s)
Diff to previous 679

using notation from Cleaver paper

Revision 679 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 21:47:45 2005 UTC (19 years, 9 months ago) by gezelter
File length: 25575 byte(s)
Diff to previous 676

bugtracking gb

Revision 676 - (view) (annotate) - [select for diffs]
Modified Mon Oct 17 19:12:45 2005 UTC (19 years, 9 months ago) by gezelter
File length: 25102 byte(s)
Diff to previous 668

changing GB architecture

Revision 668 - (view) (annotate) - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (19 years, 9 months ago) by kdaily
File length: 28383 byte(s)
Diff to previous 662

Add parts for the GayBerne LJ

Revision 662 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:00:50 2005 UTC (19 years, 9 months ago) by gezelter
File length: 14314 byte(s)
Diff to previous 658

simplifying long range potential array

Revision 658 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 20:18:17 2005 UTC (19 years, 9 months ago) by chuckv
File length: 14334 byte(s)
Diff to previous 656

More Change goodness for calculation of potential.

Revision 656 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 18:59:16 2005 UTC (19 years, 9 months ago) by chuckv
File length: 14264 byte(s)
Diff to previous 580

Breaky Breaky: Add Support for seperating potential contributions.

Revision 580 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (19 years, 10 months ago) by chrisfen
File length: 14212 byte(s)
Diff to previous 578

made some changes for implementing the wolf potential

Revision 578 - (view) (annotate) - [select for diffs]
Modified Fri Aug 26 21:30:41 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 14049 byte(s)
Diff to previous 529

added some probably nonfunctional get*cut routines

Revision 529 - (view) (annotate) - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (20 years, 2 months ago) by kdaily
File length: 13806 byte(s)
Diff to previous 507

added gb

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 3 months ago) by gezelter
File length: 13719 byte(s)
Diff to previous 264

xemacs has been drafted to perform our indentation services

Revision 264 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 20:31:16 2005 UTC (20 years, 6 months ago) by gezelter
File length: 13905 byte(s)
Diff to previous 246

separating modules and C/Fortran interface subroutines

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 6 months ago) by gezelter
File length: 14316 byte(s)
Diff to previous 115

merging new_design branch into OOPSE-2.0

Revision 115 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:02:48 2004 UTC (20 years, 9 months ago) by gezelter
File length: 12268 byte(s)

name sanity on the fortran side

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