Revision 1670 - (view) (annotate) - [select for diffs]
Modified Fri Jan 27 19:07:19 2012 UTC (13 years, 8 months ago) by chuckv
File length: 29065 byte(s)
Diff to previous 1442

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.

Adding property set to svn entries

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/simulation.F90
File length: 29065 byte(s)
Diff to previous 1346

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

Fixing a parallel bug in the self-self interaction.

Revision 1290 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (17 years, 1 month ago) by cli2
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 27380 byte(s)
Diff to previous 1286

Inversion fixes and amber mostly working

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

Revision 1162 - (view) (annotate) - [select for diffs]
Modified Thu Jul 12 23:21:00 2007 UTC (18 years, 3 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23613 byte(s)
Diff to previous 1135

More changes to MnM.

Removed debug message from simParallel.

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 6 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23656 byte(s)
Diff to previous 1050

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...

refined the reaction field dielectric passing

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23628 byte(s)
Diff to previous 889

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

fixed a problem with cutoff radii being set larger than 1/2 the
length of the shortest box dimension.  added a few fortran utility
routines

Revision 733 - (view) (annotate) - [select for diffs]
Modified Tue Nov 15 16:01:06 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 21673 byte(s)
Diff to previous 719

Added Sutton-Chen to force loop...

Working on shifted_force...

Revision 703 - (view) (annotate) - [select for diffs]
Modified Tue Nov 1 19:09:30 2005 UTC (19 years, 11 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 21304 byte(s)
Diff to previous 691

still fixing up wolf...

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

Revision 630 - (view) (annotate) - [select for diffs]
Modified Mon Sep 26 16:42:53 2005 UTC (20 years ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 21066 byte(s)
Diff to previous 611

MPI fix for SimHasAtype in simulation module. We needed a seperate receive buffer.

Fixed bugs in reaction field, now it appears as though it really is working...

Revision 575 - (view) (annotate) - [select for diffs]
Modified Wed Aug 17 15:26:42 2005 UTC (20 years, 2 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 20569 byte(s)
Diff to previous 563

added fCutoffPolicy.h

Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 18880 byte(s)
Diff to previous 507

OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...

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, 9 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 17783 byte(s)
Diff to previous 246

separating modules and C/Fortran interface subroutines

merging new_design branch into OOPSE-2.0

Revision 140 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 20:22:48 2004 UTC (21 years ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 17294 byte(s)
Diff to previous 116

Added un-busticated fortran files and c/Fortran interfaces

fixing some broken fortran stuff

Revision 115 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:02:48 2004 UTC (21 years ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 16738 byte(s)

name sanity on the fortran side