Revision 1574 - (view) (annotate) - [select for diffs]
Modified Tue May 31 15:05:07 2011 UTC (13 years, 11 months ago) by gezelter
File length: 14847 byte(s)
Diff to previous 1573

fixed an initialization bug in eam

fixed a cutoff bug (i think) in calc_eam_prepair_rho

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: 14501 byte(s)
Diff to previous 1442

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

Adding property set to svn entries

Revision 1419 - (view) (annotate) - [select for diffs]
Modified Fri Mar 26 17:25:54 2010 UTC (15 years, 1 month ago) by gezelter
File length: 14711 byte(s)
Diff to previous 1390

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

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

Revision 1388 - (view) (annotate) - [select for diffs]
Modified Fri Oct 30 16:38:48 2009 UTC (15 years, 6 months ago) by chuckv
File length: 14677 byte(s)
Diff to previous 1386

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

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 1309 - (view) (annotate) - [select for diffs]
Modified Tue Oct 21 18:23:31 2008 UTC (16 years, 6 months ago) by gezelter
File length: 22278 byte(s)
Diff to previous 1285

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

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

Revision 960 - (view) (annotate) - [select for diffs]
Modified Wed May 17 15:37:15 2006 UTC (18 years, 11 months ago) by gezelter
File length: 20024 byte(s)
Diff to previous 943

Getting fortran side prepped for single precision...

put spline subroutines in the EAM module

Revision 939 - (view) (annotate) - [select for diffs]
Modified Thu Apr 20 18:24:24 2006 UTC (19 years ago) by gezelter
File length: 18835 byte(s)
Diff to previous 938

Complete rewrite of spline code and everything that uses it.

Many performance improvements

Revision 662 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:00:50 2005 UTC (19 years, 7 months ago) by gezelter
File length: 33074 byte(s)
Diff to previous 656

simplifying long range potential array

Breaky Breaky: Add Support for seperating potential contributions.

Revision 592 - (view) (annotate) - [select for diffs]
Modified Wed Sep 14 20:31:38 2005 UTC (19 years, 7 months ago) by chuckv
File length: 32952 byte(s)
Diff to previous 579

EAM now uses eamlist to lookup eamAtypes instead of assuming a 1-1 correspondence to atypes.

updated getEAMCut

Revision 578 - (view) (annotate) - [select for diffs]
Modified Fri Aug 26 21:30:41 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 32610 byte(s)
Diff to previous 577

added some probably nonfunctional get*cut routines

Added eamType map to atid map.

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 32221 byte(s)
Diff to previous 472

xemacs has been drafted to perform our indentation services

Updates to deallocate object in fortran.

Revision 264 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 20:31:16 2005 UTC (20 years, 3 months ago) by gezelter
File length: 31687 byte(s)
Diff to previous 246

separating modules and C/Fortran interface subroutines

merging new_design branch into OOPSE-2.0

Revision 131 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 15:25:30 2004 UTC (20 years, 6 months ago) by chuckv
File length: 30639 byte(s)
Diff to previous 115

Added newLJtype to lj module.

name sanity on the fortran side