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

Revision 845 - (view) (annotate) - [select for diffs]
Modified Thu Oct 30 18:59:20 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29970 byte(s)
Diff to previous 843 , to selected 441

bug fixes for rList problems

Revision 843 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 20:41:39 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 29972 byte(s)
Diff to previous 841 , to selected 441

fixed a stdlib.h include error in bass.l

fixed a little bug in the first time step, regarding the setting of ecr and est in fortran

Revision 841 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 17:55:28 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 30145 byte(s)
Diff to previous 834 , to selected 441

som efixes to the way rcut is setup, as well as additional debugging comments.

Revision 834 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 20:09:45 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29974 byte(s)
Diff to previous 829 , to selected 441

Compatibility fixes

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29910 byte(s)
Diff to previous 801 , to selected 441

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 801 - (view) (annotate) - [select for diffs]
Modified Sat Oct 4 18:46:12 2003 UTC (20 years, 9 months ago) by chuckv
File length: 29972 byte(s)
Diff to previous 726 , to selected 441

Fixed bug in calc_eam.

Revision 726 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:37:30 2003 UTC (20 years, 10 months ago) by tim
File length: 29910 byte(s)
Diff to previous 694 , to selected 441

set default force substraction policy to PolicyByMass

Revision 694 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 21:20:20 2003 UTC (20 years, 10 months ago) by chuckv
File length: 29923 byte(s)
Diff to previous 673 , to selected 441

Added some profiling code -DPROFILE.

Revision 673 - (view) (annotate) - [select for diffs]
Modified Fri Aug 8 21:22:37 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28630 byte(s)
Diff to previous 669 , to selected 441

EAM works...... Neighbor list also works.....

Revision 669 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 00:47:33 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28347 byte(s)
Diff to previous 657 , to selected 441

Bug fixes for eam...

Revision 657 - (view) (annotate) - [select for diffs]
Modified Wed Jul 30 21:17:01 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28380 byte(s)
Diff to previous 650 , to selected 441

More bug fixes for eam.

Revision 650 - (view) (annotate) - [select for diffs]
Modified Thu Jul 24 19:57:35 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28068 byte(s)
Diff to previous 648 , to selected 441

module use fixes for eam and do_forces.

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: 28058 byte(s)
Diff to previous 634 , to selected 441

Finished most code for eam....

Revision 634 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:38:23 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 23381 byte(s)
Diff to previous 631 , to selected 441

commented out an eam line

Revision 631 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:25:51 2003 UTC (20 years, 11 months ago) by chuckv
File length: 23373 byte(s)
Diff to previous 626 , to selected 441

Added massive changes 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: 22195 byte(s)
Diff to previous 619 , to selected 441

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

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: 22678 byte(s)
Diff to previous 601 , to selected 441

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 601 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 23:06:09 2003 UTC (20 years, 11 months ago) by gezelter
File length: 22069 byte(s)
Diff to previous 597 , to selected 441

Removed some debugging write statements

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 22811 byte(s)
Diff to previous 572 , to selected 441

found a bug. Unit vectors were not being updated

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File length: 22069 byte(s)
Diff to previous 571 , to selected 441

fixed the bugs introduced by switching the periodic box to a matrix

Revision 571 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 22:39:53 2003 UTC (21 years ago) by gezelter
File length: 22107 byte(s)
Diff to previous 490 , to selected 441

Fortran flexi-BOX

Revision 490 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 15:16:59 2003 UTC (21 years, 3 months ago) by gezelter
File length: 21384 byte(s)
Diff to previous 486 , to selected 441

Bug fix in progress for NPT

Revision 486 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:22:00 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 21261 byte(s)
Diff to previous 482 , to selected 441

fixed a bug in symplectic, where presure was only being calculated the first time through.

Revision 482 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 22:38:43 2003 UTC (21 years, 3 months ago) by chuckv
File length: 21264 byte(s)
Diff to previous 480 , to selected 441

It works (kinda)...

Revision 480 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 17:16:22 2003 UTC (21 years, 3 months ago) by chuckv
File length: 21264 byte(s)
Diff to previous 470 , to selected 441

Moved expand neighborlist to init_FF.

Revision 470 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:50:46 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20960 byte(s)
Diff to previous 462 , to selected 441

Fixed transpose bug in mpi reduce for tau and virial.

Revision 462 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 02:56:27 2003 UTC (21 years, 3 months ago) by gezelter
File length: 20962 byte(s)
Diff to previous 460 , to selected 441

bug fixes for compilation

Revision 460 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 22:22:30 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20965 byte(s)
Diff to previous 459 , to selected 441

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

Revision 459 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:57:01 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 20927 byte(s)
Diff to previous 441

fixed a memory read bug in neighborlist

Revision 441 - (view) (annotate) - [selected]
Modified Tue Apr 1 16:50:14 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20902 byte(s)
Diff to previous 439

more bug fixes....

Revision 439 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 22:09:39 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20803 byte(s)
Diff to previous 438 , to selected 441

Fixed bug with pot_local not zeroed.

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20870 byte(s)
Diff to previous 394 , to selected 441

Fixes in MPI force calc and in Trappe_Ex parsing.

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: 20548 byte(s)
Diff to previous 393 , to selected 441

electrostatic changes for dipole / RF separation

Revision 393 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 20667 byte(s)
Diff to previous 388 , to selected 441

little bug fixes here and there

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: 20532 byte(s)
Diff to previous 378 , to selected 441

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: 20558 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/do_Forces.F90 revision 377
Diff to previous 377 , to selected 441

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/do_Forces.F90
File length: 20558 byte(s)
Diff to selected 441

New OOPSE Tree

Convenience Links

Links to HEAD: (view) (annotate)

Compare Revisions

This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.

	Diffs between and
	Type of Diff should be a