Adding experimental branch for calculation of the heatflux based on old version of OpenMD.
This will need to be ported to the development branch later.

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (15 years, 3 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 13471 byte(s)
Diff to previous 1448

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

mostly whitespace issues

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 13719 byte(s)
Diff to previous 1419

Adding property set to svn entries

Fixed a typo in EAM, cleaned up EAM and sutton chen a bit

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 10 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 13769 byte(s)
Diff to previous 1388

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

Removed remaining MPI from metallic potentials. Bug in MPI calculation of energies in Sutton-Chen.

Revision 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (16 years ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19719 byte(s)
Diff to previous 1309

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++

many changes to keep track of particle potentials for both bonded and non-bonded interactions

Revision 1285 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 19:10:47 2008 UTC (17 years, 2 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19306 byte(s)
Diff to previous 1245

fixed a missing F[\rho] error for calculating
particle potentials in the many body force fields

Checking in changes for Hefland moment calculations

Revision 1175 - (view) (annotate) - [select for diffs]
Modified Thu Jul 19 19:49:38 2007 UTC (18 years, 3 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19146 byte(s)
Diff to previous 960

More bug fixes to Metalnonmetal.

Getting fortran side prepped for single precision...

Revision 939 - (view) (annotate) - [select for diffs]
Modified Thu Apr 20 18:24:24 2006 UTC (19 years, 6 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 18824 byte(s)
Diff to previous 938

Complete rewrite of spline code and everything that uses it.

Many performance improvements

Revision 926 - (view) (annotate) - [select for diffs]
Modified Thu Mar 30 21:08:48 2006 UTC (19 years, 6 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19342 byte(s)
Diff to previous 842

Fixed memory leak bug where SCList capacity was not reset to zero on destruction.

Sutton and Chen should be working now.

Revision 835 - (view) (annotate) - [select for diffs]
Modified Sat Dec 31 22:42:01 2005 UTC (19 years, 9 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19312 byte(s)
Diff to previous 834

Sutton-Chen no longer segfaults or produces 0 potential, but rather
produces Inf for the potential. Progress....

More Sutton-Chen bug fixes.

Revision 831 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 00:18:28 2005 UTC (19 years, 9 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19029 byte(s)
Diff to previous 798

Sutton-Chen bug fixes. Almost there...

Removed geometric distance mixing from individual modules and now use
force options to detemine what the deal is.

Revision 762 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:02 2005 UTC (19 years, 11 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19138 byte(s)
Diff to previous 735

Cutoff mixing fixes have been made.

Made preforce calc public in suttonchen.

Revision 731 - (view) (annotate) - [select for diffs]
Modified Mon Nov 14 22:20:35 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 19080 byte(s)
Diff to previous 728

Build Fixes for sutton-chen.

Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.

Revision 714 - (view) (annotate) - [select for diffs]
Modified Thu Nov 3 23:06:00 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 20259 byte(s)
Diff to previous 713

More work on SC.

More work on suttonchen.

Revision 707 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 23:32:25 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/suttonchen.F90
File length: 32490 byte(s)
Diff to previous 702

Added suppport to atypes for MEAM and sutton-chen

In process of adding sutton-chen forcefield.