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

Revision 1596 - (view) (annotate) - [select for diffs]
Modified Mon Jul 25 17:30:53 2011 UTC (14 years ago) by gezelter
File length: 12375 byte(s)
Diff to previous 1520

Updated the BlockSnapshotManager to use a specified memory footprint
in constructor and not to rely on physmem and residentMem to figure
out free memory. DynamicProps is the only program that uses the
BlockSnapshotManager, so substantial changes were needed there as
well.

Revision 1520 - (view) (annotate) - [select for diffs]
Modified Tue Nov 2 20:19:37 2010 UTC (14 years, 9 months ago) by gezelter
File length: 12379 byte(s)
Diff to previous 1464

fixed a bug on torques for MPI jobs involving directional atoms

Revision 1464 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (15 years, 1 month ago) by gezelter
File length: 12355 byte(s)
Diff to previous 1442

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

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (15 years, 3 months ago) by gezelter
File length: 12424 byte(s)
Diff to previous 1390

Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 8 months ago) by gezelter
File length: 12502 byte(s)
Diff to previous 1386

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

Revision 1386 - (view) (annotate) - [select for diffs]
Modified Fri Oct 23 18:41:09 2009 UTC (15 years, 9 months ago) by gezelter
File length: 12485 byte(s)
Diff to previous 1286

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 1286 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 17:57:55 2008 UTC (16 years, 11 months ago) by gezelter
File length: 13620 byte(s)
Diff to previous 1277

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

Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (17 years, 1 month ago) by gezelter
File length: 13582 byte(s)
Diff to previous 1129

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years, 3 months ago) by chrisfen
File length: 13581 byte(s)
Diff to previous 1127

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

Revision 1127 - (view) (annotate) - [select for diffs]
Modified Mon Apr 9 18:24:00 2007 UTC (18 years, 4 months ago) by gezelter
File length: 12900 byte(s)
Diff to previous 1126

more changes for atomic virials and Lennard-Jones force switching

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 4 months ago) by gezelter
File length: 12640 byte(s)
Diff to previous 960

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 960 - (view) (annotate) - [select for diffs]
Modified Wed May 17 15:37:15 2006 UTC (19 years, 2 months ago) by gezelter
File length: 12639 byte(s)
Diff to previous 945

Getting fortran side prepped for single precision...

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years, 3 months ago) by gezelter
File length: 12676 byte(s)
Diff to previous 942

Adding spherical boundary conditions to LD integrator

Revision 942 - (view) (annotate) - [select for diffs]
Modified Fri Apr 21 19:32:07 2006 UTC (19 years, 3 months ago) by chrisfen
File length: 12732 byte(s)
Diff to previous 939

Removed sqrt splines and shape stuff (doesn't work, so why was it in there?).  Changed some of the water samples to use shifted_force.  Probably should set the defaults to use the damped version now that we sped it up.

Revision 939 - (view) (annotate) - [select for diffs]
Modified Thu Apr 20 18:24:24 2006 UTC (19 years, 3 months ago) by gezelter
File length: 15402 byte(s)
Diff to previous 938

Complete rewrite of spline code and everything that uses it.

Revision 938 - (view) (annotate) - [select for diffs]
Modified Mon Apr 17 21:49:12 2006 UTC (19 years, 3 months ago) by gezelter
File length: 16756 byte(s)
Diff to previous 798

Many performance improvements

Revision 798 - (view) (annotate) - [select for diffs]
Modified Wed Dec 7 19:58:18 2005 UTC (19 years, 8 months ago) by chuckv
File length: 12461 byte(s)
Diff to previous 762

Removed geometric distance mixing from individual modules and now use
force options to detemine what the deal is.

Revision 762 - (view) (annotate) - [select for diffs]
Modified Mon Nov 21 22:59:02 2005 UTC (19 years, 8 months ago) by gezelter
File length: 12562 byte(s)
Diff to previous 662

Cutoff mixing fixes have been made.

Revision 662 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 21:00:50 2005 UTC (19 years, 10 months ago) by gezelter
File length: 14082 byte(s)
Diff to previous 656

simplifying long range potential array

Revision 656 - (view) (annotate) - [select for diffs]
Modified Wed Oct 12 18:59:16 2005 UTC (19 years, 10 months ago) by chuckv
File length: 14076 byte(s)
Diff to previous 620

Breaky Breaky: Add Support for seperating potential contributions.

Revision 620 - (view) (annotate) - [select for diffs]
Modified Wed Sep 21 23:45:48 2005 UTC (19 years, 10 months ago) by chuckv
File length: 13978 byte(s)
Diff to previous 618

Bug fix: If we are not using LJ (say we are using EAM), we probably shouldn't rebuild the LJ mixing map.

Revision 618 - (view) (annotate) - [select for diffs]
Modified Wed Sep 21 17:20:14 2005 UTC (19 years, 10 months ago) by chrisfen
File length: 13871 byte(s)
Diff to previous 590

Fixed a defaultCutoff bug (HEMES!)

Revision 590 - (view) (annotate) - [select for diffs]
Modified Wed Sep 14 19:02:33 2005 UTC (19 years, 11 months ago) by gezelter
File length: 13844 byte(s)
Diff to previous 572

fixed a bug in the createMixingMap routine.  It should now set doShift
correctly

Revision 572 - (view) (annotate) - [select for diffs]
Modified Tue Aug 9 22:33:48 2005 UTC (20 years ago) by gezelter
File length: 13194 byte(s)
Diff to previous 537

Complete rewrite of Lennard Jones module

Revision 537 - (view) (annotate) - [select for diffs]
Modified Thu May 19 15:49:53 2005 UTC (20 years, 2 months ago) by tim
File length: 12926 byte(s)
Diff to previous 507

fix bug in NPAT and NPrT

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years, 4 months ago) by gezelter
File length: 12950 byte(s)
Diff to previous 492

xemacs has been drafted to perform our indentation services

Revision 492 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 20:36:45 2005 UTC (20 years, 4 months ago) by chuckv
File length: 13272 byte(s)
Diff to previous 402

Added destroy methods for Fortran modules.

Revision 402 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:06:12 2005 UTC (20 years, 5 months ago) by gezelter
File length: 13096 byte(s)
Diff to previous 378

electrostatic unification project
fixed an uninitialized variable in Lennard Jones mixing map

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Feb 25 21:22:00 2005 UTC (20 years, 5 months ago) by tim
File length: 12416 byte(s)
Diff to previous 264

adding soft potential to LJ Module

Revision 264 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 20:31:16 2005 UTC (20 years, 7 months ago) by gezelter
File length: 11538 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, 7 months ago) by gezelter
File length: 12107 byte(s)
Diff to previous 217

merging new_design branch into OOPSE-2.0

Revision 217 - (view) (annotate) - [select for diffs]
Modified Thu Nov 18 15:57:16 2004 UTC (20 years, 8 months ago) by chrisfen
File length: 9873 byte(s)
Diff to previous 140

Fixed a mixing list bug that slowed down the force loop

Revision 140 - (view) (annotate) - [select for diffs]
Modified Fri Oct 22 20:22:48 2004 UTC (20 years, 9 months ago) by gezelter
File length: 9845 byte(s)
Diff to previous 135

Added un-busticated fortran files and c/Fortran interfaces

Revision 135 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 20:15:31 2004 UTC (20 years, 9 months ago) by gezelter
File length: 9093 byte(s)
Diff to previous 131

Breaky Breaky.   Fixey Fixey.

Revision 131 - (view) (annotate) - [select for diffs]
Modified Thu Oct 21 15:25:30 2004 UTC (20 years, 9 months ago) by chuckv
File length: 11067 byte(s)
Diff to previous 115

Added newLJtype to lj module.

Revision 115 - (view) (annotate) - [select for diffs]
Added Wed Oct 20 04:02:48 2004 UTC (20 years, 9 months ago) by gezelter
File length: 9132 byte(s)

name sanity on the fortran side

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