Debugging heat flux calculation for rigid bodies.

Revision 1671 - (view) (annotate) - [select for diffs]
Modified Mon Jan 30 21:31:09 2012 UTC (13 years, 10 months ago) by chuckv
File length: 3155 byte(s)
Diff to previous 1670

Adding support for atomic heat flux. Is broken w/ group based cuttoffs.
Units need to be corrected and their may be a sign error in Jv.

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, 5 months ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 2997 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 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (16 years, 2 months ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 3084 byte(s)
Diff to previous 1245

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++

Checking in changes for Hefland moment calculations

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years, 8 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 3001 byte(s)
Diff to previous 998

SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

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

Revision 809 - (view) (annotate) - [select for diffs]
Modified Mon Dec 12 19:32:50 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 2506 byte(s)
Diff to previous 762

made some minor changes to allow compilation with the portland group
compilers

Cutoff mixing fixes have been made.

Revision 662 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:00:50 2005 UTC (20 years, 2 months ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 1556 byte(s)
Diff to previous 659

simplifying long range potential array

Breaky, Breaky: c-fortran interface now expects an array for pot.

Revision 610 - (view) (annotate) - [select for diffs]
Modified Sun Sep 18 20:45:38 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 1460 byte(s)
Diff to previous 608

reaction field seems to work now, still need to do some testing...

xlf found a bug that ifc missed...

Revision 596 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:13:15 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 1675 byte(s)
Diff to previous 586

some changes to activate the coulombicCorrection selector

adding c-side interface to change cutoff Policy

Revision 581 - (view) (annotate) - [select for diffs]
Modified Thu Sep 1 20:17:55 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 1578 byte(s)
Diff to previous 580

wrote createGtypeCutoffMap

made some changes for implementing the wolf potential

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 8 months ago) by gezelter
Original Path: trunk/src/UseTheForce/doForces_interface.F90
File length: 1353 byte(s)
Diff to previous 264

xemacs has been drafted to perform our indentation services

separating modules and C/Fortran interface subroutines