[ViewVC] Log of: group/trunk/OOPSE/libmdtools/simulation

Revision 1206 - (view) (annotate) - [select for diffs]
Modified Thu May 27 19:51:18 2004 UTC (20 years, 1 month ago) by tim
File length: 15231 byte(s)
Diff to previous 1203

Bug fix for SkipList

Revision 1203 - (view) (annotate) - [select for diffs]
Modified Thu May 27 18:59:17 2004 UTC (20 years, 1 month ago) by gezelter
File length: 14978 byte(s)
Diff to previous 1199

Cutoff group changes under MPI

Revision 1199 - (view) (annotate) - [select for diffs]
Modified Thu May 27 15:21:20 2004 UTC (20 years, 1 month ago) by gezelter
File length: 14390 byte(s)
Diff to previous 1198

Fixed off-by-one error in groupStartRow and groupStartCol

Revision 1198 - (view) (annotate) - [select for diffs]
Modified Thu May 27 00:48:12 2004 UTC (20 years, 1 month ago) by tim
File length: 14374 byte(s)
Diff to previous 1183

in the progress of fixing MPI version of cutoff group

Revision 1183 - (view) (annotate) - [select for diffs]
Modified Fri May 21 15:58:48 2004 UTC (20 years, 1 month ago) by gezelter
File length: 11358 byte(s)
Diff to previous 1150

Major changes to skipThisPair for efficiency

Revision 1150 - (view) (annotate) - [select for diffs]
Modified Fri May 7 21:35:05 2004 UTC (20 years, 1 month ago) by gezelter
File length: 9365 byte(s)
Diff to previous 1144

Many changes to get group-based cutoffs to work

Revision 1144 - (view) (annotate) - [select for diffs]
Modified Sat May 1 18:52:38 2004 UTC (20 years, 1 month ago) by tim
File length: 7882 byte(s)
Diff to previous 1138

C++ pass groupList to fortran

Revision 1138 - (view) (annotate) - [select for diffs]
Modified Wed Apr 28 21:39:22 2004 UTC (20 years, 2 months ago) by gezelter
File length: 7795 byte(s)
Diff to previous 941

work on molecular cutoffs

Revision 941 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 23:01:43 2004 UTC (20 years, 5 months ago) by gezelter
File length: 7597 byte(s)
Diff to previous 747

Changes for adding direct charge-charge interactions (with switching function)

Revision 747 - (view) (annotate) - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (20 years, 9 months ago) by gezelter
File length: 7436 byte(s)
Diff to previous 648

Changes to autoconf / configure method of configuring OOPSE

Revision 648 - (view) (annotate) - [select for diffs]
Modified Wed Jul 23 22:13:59 2003 UTC (20 years, 11 months ago) by chuckv
File length: 7430 byte(s)
Diff to previous 626

Finished most code for eam....

Revision 626 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 21:30:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 7382 byte(s)
Diff to previous 620

Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.

Revision 620 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 22:29:50 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9123 byte(s)
Diff to previous 619

removed some debugging print statements.

Revision 619 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 22:22:41 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9122 byte(s)
Diff to previous 618

fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.

Revision 618 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 21:34:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9182 byte(s)
Diff to previous 570

working on fixing ssd bug

Revision 570 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 22:29:40 2003 UTC (21 years ago) by gezelter
File length: 9165 byte(s)
Diff to previous 569

Fixes for flexi-BOX

Revision 569 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 21:33:45 2003 UTC (21 years ago) by mmeineke
File length: 9166 byte(s)
Diff to previous 491

working on adding the box matrix to everything.

Revision 491 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 18:46:37 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 9700 byte(s)
Diff to previous 490

fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.

Revision 490 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 15:16:59 2003 UTC (21 years, 2 months ago) by gezelter
File length: 9749 byte(s)
Diff to previous 483

Bug fix in progress for NPT

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 2 months ago) by gezelter
File length: 9764 byte(s)
Diff to previous 482

fixes for NPT and NVT

Revision 482 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 22:38:43 2003 UTC (21 years, 2 months ago) by chuckv
File length: 9637 byte(s)
Diff to previous 480

It works (kinda)...

Revision 480 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 17:16:22 2003 UTC (21 years, 2 months ago) by chuckv
File length: 9242 byte(s)
Diff to previous 460

Moved expand neighborlist to init_FF.

Revision 460 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 22:22:30 2003 UTC (21 years, 2 months ago) by chuckv
File length: 9253 byte(s)
Diff to previous 435

Breaking c and fortran, c gets smarter, fortran gets dumber...

Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:33:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 9795 byte(s)
Diff to previous 394

fixed a bug where the Excludes were not being created properly

Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (21 years, 3 months ago) by gezelter
File length: 9799 byte(s)
Diff to previous 388

electrostatic changes for dipole / RF separation

Revision 388 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 22:11:50 2003 UTC (21 years, 3 months ago) by chuckv
File length: 9754 byte(s)
Diff to previous 378

various write statements for debugging

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 9753 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/simulation_module.F90 revision 377
Diff to previous 377

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/simulation_module.F90
File length: 9753 byte(s)

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