[ViewVC] Log of: OpenMD/trunk/src/UseTheForce/doForces.F90

Revision 596 - (view) (annotate) - [select for diffs]
Modified Thu Sep 15 00:13:15 2005 UTC (19 years, 7 months ago) by chrisfen
File length: 42669 byte(s)
Diff to previous 591

some changes to activate the coulombicCorrection selector

Revision 591 - (view) (annotate) - [select for diffs]
Modified Wed Sep 14 20:28:05 2005 UTC (19 years, 7 months ago) by gezelter
File length: 42224 byte(s)
Diff to previous 589

fix to put back calculation of r in do_prepair

Revision 589 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 22:44:48 2005 UTC (19 years, 7 months ago) by chuckv
File length: 42201 byte(s)
Diff to previous 587

Added nGroupsInRow for mpi build.

Revision 587 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 22:08:39 2005 UTC (19 years, 7 months ago) by gezelter
File length: 42104 byte(s)
Diff to previous 586

bugfix on the grouptype finding algorithm

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 20:46:46 2005 UTC (19 years, 7 months ago) by gezelter
File length: 42015 byte(s)
Diff to previous 585

adding c-side interface to change cutoff Policy

Revision 585 - (view) (annotate) - [select for diffs]
Modified Wed Sep 7 19:18:54 2005 UTC (19 years, 7 months ago) by gezelter
File length: 41962 byte(s)
Diff to previous 583

Some bug hunting

Revision 583 - (view) (annotate) - [select for diffs]
Modified Tue Sep 6 17:32:42 2005 UTC (19 years, 7 months ago) by chuckv
File length: 41959 byte(s)
Diff to previous 582

Added allocation for gtypeCutoffmap etc..

Revision 582 - (view) (annotate) - [select for diffs]
Modified Thu Sep 1 22:56:20 2005 UTC (19 years, 8 months ago) by gezelter
File length: 41743 byte(s)
Diff to previous 581

initialized atomTypeMaxCutoff(i) to zero

Revision 581 - (view) (annotate) - [select for diffs]
Modified Thu Sep 1 20:17:55 2005 UTC (19 years, 8 months ago) by gezelter
File length: 41725 byte(s)
Diff to previous 580

wrote createGtypeCutoffMap

Revision 580 - (view) (annotate) - [select for diffs]
Modified Tue Aug 30 18:23:50 2005 UTC (19 years, 8 months ago) by chrisfen
File length: 39695 byte(s)
Diff to previous 578

made some changes for implementing the wolf potential

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: 39324 byte(s)
Diff to previous 576

added some probably nonfunctional get*cut routines

Revision 576 - (view) (annotate) - [select for diffs]
Modified Fri Aug 26 16:36:16 2005 UTC (19 years, 8 months ago) by gezelter
File length: 39197 byte(s)
Diff to previous 575

fixing some of the problems in the interactionHash and gtypeCutoff routines

Revision 575 - (view) (annotate) - [select for diffs]
Modified Wed Aug 17 15:26:42 2005 UTC (19 years, 8 months ago) by gezelter
File length: 38984 byte(s)
Diff to previous 574

added fCutoffPolicy.h

Revision 574 - (view) (annotate) - [select for diffs]
Modified Thu Aug 11 21:04:03 2005 UTC (19 years, 8 months ago) by gezelter
File length: 37525 byte(s)
Diff to previous 571

breakage in progress

Revision 571 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 22:33:37 2005 UTC (19 years, 8 months ago) by gezelter
File length: 36281 byte(s)
Diff to previous 570

Breaky Breaky BREAKY breaky breaky

Revision 570 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 19:40:56 2005 UTC (19 years, 8 months ago) by chuckv
File length: 42998 byte(s)
Diff to previous 569

In process of re-write for group based cutoff....

Revision 569 - (view) (annotate) - [select for diffs]
Modified Fri Jul 29 19:38:27 2005 UTC (19 years, 9 months ago) by gezelter
File length: 42654 byte(s)
Diff to previous 568

fixes in progress

Revision 568 - (view) (annotate) - [select for diffs]
Modified Fri Jul 29 17:34:06 2005 UTC (19 years, 9 months ago) by tim
File length: 42096 byte(s)
Diff to previous 567

fix a bug which does not update me_i and me_j correctly

Revision 567 - (view) (annotate) - [select for diffs]
Modified Thu Jul 28 22:12:45 2005 UTC (19 years, 9 months ago) by chuckv
File length: 42028 byte(s)
Diff to previous 563

Changed cutoffs... Segfaults nicely now...

Revision 563 - (view) (annotate) - [select for diffs]
Modified Sun Jul 3 20:53:43 2005 UTC (19 years, 10 months ago) by chuckv
File length: 41596 byte(s)
Diff to previous 562

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 562 - (view) (annotate) - [select for diffs]
Modified Tue Jun 28 13:58:45 2005 UTC (19 years, 10 months ago) by gezelter
File length: 38404 byte(s)
Diff to previous 561

*** empty log message ***

Revision 561 - (view) (annotate) - [select for diffs]
Modified Mon Jun 27 22:21:37 2005 UTC (19 years, 10 months ago) by chuckv
File length: 40921 byte(s)
Diff to previous 560

More breaking and destruction of force code. Does not build at this point...

Revision 560 - (view) (annotate) - [select for diffs]
Modified Mon Jun 27 21:01:36 2005 UTC (19 years, 10 months ago) by gezelter
File length: 37429 byte(s)
Diff to previous 553

Breaky breaky!

Revision 553 - (view) (annotate) - [select for diffs]
Modified Sun May 29 21:15:52 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38434 byte(s)
Diff to previous 534

Removed balance from doForces

Revision 534 - (view) (annotate) - [select for diffs]
Modified Wed May 18 18:31:40 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38454 byte(s)
Diff to previous 532

Modifications to temper the dipolar strength in the first solvation shell for tap

Revision 532 - (view) (annotate) - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 529

Modifications to tap.  Also correcting changes to the previous merge that were not caught

Revision 529 - (view) (annotate) - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (19 years, 11 months ago) by kdaily
File length: 38040 byte(s)
Diff to previous 523

added gb

Revision 523 - (view) (annotate) - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (19 years, 11 months ago) by chrisfen
File length: 38399 byte(s)
Diff to previous 514

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

Revision 514 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
File length: 37511 byte(s)
Diff to previous 507

Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 37189 byte(s)
Diff to previous 445

xemacs has been drafted to perform our indentation services

Revision 445 - (view) (annotate) - [select for diffs]
Modified Mon Mar 21 20:51:10 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 38042 byte(s)
Diff to previous 401

Make sure electrostatic_module provides data for reaction_field

Revision 401 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:05:46 2005 UTC (20 years, 1 month ago) by gezelter
File length: 38054 byte(s)
Diff to previous 264

electrostatic unification project

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: 37543 byte(s)
Diff to previous 246

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
File length: 38979 byte(s)
Diff to previous 213

merging new_design branch into OOPSE-2.0

Revision 213 - (view) (annotate) - [select for diffs]
Modified Thu Nov 11 21:46:29 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 36759 byte(s)
Diff to previous 202

Got rid of some write statements

Revision 202 - (view) (annotate) - [select for diffs]
Modified Thu Nov 4 16:20:28 2004 UTC (20 years, 5 months ago) by gezelter
File length: 36757 byte(s)
Diff to previous 194

fixed useXXX in the entry_plug so that it only is
set if the atoms really are in the simulation

Revision 194 - (view) (annotate) - [select for diffs]
Modified Fri Oct 29 22:28:12 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 36653 byte(s)
Diff to previous 157

shapes rcut calculator added

Revision 157 - (view) (annotate) - [select for diffs]
Modified Tue Oct 26 22:24:52 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36661 byte(s)
Diff to previous 143

forcefield refactoring for shapes

Revision 143 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 22:54:01 2004 UTC (20 years, 6 months ago) by chrisfen
File length: 36663 byte(s)
Diff to previous 141

fixey fixey the breakey breakey

Revision 141 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 21:21:02 2004 UTC (20 years, 6 months ago) by gezelter
File length: 36650 byte(s)
Diff to previous 135

fixey fixey

Revision 135 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 20:15:31 2004 UTC (20 years, 6 months ago) by gezelter
File length: 34256 byte(s)
Diff to previous 117

Breaky Breaky.   Fixey Fixey.

Revision 117 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:19:55 2004 UTC (20 years, 6 months ago) by gezelter
File length: 35282 byte(s)

Fortran name cleanup continues

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