Revision 1530 - (view) (annotate) - [select for diffs]
Modified Tue Dec 28 21:47:55 2010 UTC (14 years, 4 months ago) by gezelter
File length: 23593 byte(s)
Diff to previous 1528

Moved switching functions and force options over to the C++ side, and
removed them from Fortran.

Doesn't build yet, but getting much closer...

Revision 1473 - (view) (annotate) - [select for diffs]
Modified Tue Jul 20 15:43:00 2010 UTC (14 years, 9 months ago) by gezelter
File length: 28646 byte(s)
Diff to previous 1465

fixing c/fortran bugs

Creating busticated version of OpenMD

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 29065 byte(s)
Diff to previous 1390

Adding property set to svn entries

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

Revision 1346 - (view) (annotate) - [select for diffs]
Modified Tue May 19 20:21:59 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 29048 byte(s)
Diff to previous 1290

Fixing a parallel bug in the self-self interaction.

Inversion fixes and amber mostly working

Revision 1286 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 17:57:55 2008 UTC (16 years, 7 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 27564 byte(s)
Diff to previous 1162

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

More changes to MnM.

Revision 1135 - (view) (annotate) - [select for diffs]
Modified Sat May 26 17:53:04 2007 UTC (17 years, 11 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23661 byte(s)
Diff to previous 1126

Removed debug message from simParallel.

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...

Revision 1050 - (view) (annotate) - [select for diffs]
Modified Fri Sep 22 22:19:59 2006 UTC (18 years, 7 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23451 byte(s)
Diff to previous 998

refined the reaction field dielectric passing

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

Revision 889 - (view) (annotate) - [select for diffs]
Modified Thu Feb 16 21:40:20 2006 UTC (19 years, 2 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 23196 byte(s)
Diff to previous 733

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

Added Sutton-Chen to force loop...

Revision 719 - (view) (annotate) - [select for diffs]
Modified Tue Nov 8 13:31:36 2005 UTC (19 years, 5 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 21264 byte(s)
Diff to previous 703

Working on shifted_force...

still fixing up wolf...

Revision 691 - (view) (annotate) - [select for diffs]
Modified Wed Oct 19 19:24:40 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 21074 byte(s)
Diff to previous 630

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

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

Revision 611 - (view) (annotate) - [select for diffs]
Modified Mon Sep 19 23:21:46 2005 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 20633 byte(s)
Diff to previous 575

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

added fCutoffPolicy.h

Revision 563 - (view) (annotate) - [select for diffs]
Modified Sun Jul 3 20:53:43 2005 UTC (19 years, 10 months ago) by chuckv
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 20515 byte(s)
Diff to previous 523

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

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

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 18628 byte(s)
Diff to previous 264

xemacs has been drafted to perform our indentation services

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, 3 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 19368 byte(s)
Diff to previous 140

merging new_design branch into OOPSE-2.0

Added un-busticated fortran files and c/Fortran interfaces

Revision 116 - (view) (annotate) - [select for diffs]
Modified Wed Oct 20 04:12:01 2004 UTC (20 years, 6 months ago) by gezelter
Original Path: trunk/src/UseTheForce/DarkSide/simulation.F90
File length: 16717 byte(s)
Diff to previous 115

fixing some broken fortran stuff

name sanity on the fortran side