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

Revision 945 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 01:14:55 2004 UTC (20 years, 5 months ago) by gezelter
File length: 7794 byte(s)
Diff to previous 901 , to selected 486

More work for adding charges

Revision 901 - (view) (annotate) - [select for diffs]
Modified Tue Jan 6 19:49:18 2004 UTC (20 years, 6 months ago) by chuckv
File length: 7794 byte(s)
Diff to previous 898 , to selected 486

performance fixes in the dipole dipole and reaction field code

Revision 898 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 22:49:14 2004 UTC (20 years, 6 months ago) by chuckv
File length: 6637 byte(s)
Diff to previous 843 , to selected 486

Attempting to increase performance by reducing spurious function calls

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: 6652 byte(s)
Diff to previous 730 , to selected 486

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 730 - (view) (annotate) - [select for diffs]
Modified Wed Aug 27 16:25:11 2003 UTC (20 years, 10 months ago) by gezelter
File length: 6650 byte(s)
Diff to previous 727 , to selected 486

More fixes for stress tensor parallel bug.

Revision 727 - (view) (annotate) - [select for diffs]
Modified Wed Aug 27 16:16:01 2003 UTC (20 years, 10 months ago) by tim
File length: 6640 byte(s)
Diff to previous 626 , to selected 486

fix bug in calc_dipole_dipole.F90 and calc_stikcy_pair.F90
molMembershipList use global index instead of local index

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: 6500 byte(s)
Diff to previous 621 , to selected 486

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

Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (20 years, 11 months ago) by gezelter
File length: 6495 byte(s)
Diff to previous 619 , to selected 486

more fixes for box changes

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: 6506 byte(s)
Diff to previous 611 , to selected 486

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 611 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:10:50 2003 UTC (20 years, 11 months ago) by gezelter
File length: 6496 byte(s)
Diff to previous 486

Fixing  pressure tensor

Revision 486 - (view) (annotate) - [selected]
Modified Thu Apr 10 16:22:00 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 6289 byte(s)
Diff to previous 483

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

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 3 months ago) by gezelter
File length: 6465 byte(s)
Diff to previous 482 , to selected 486

fixes for NPT and NVT

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: 6311 byte(s)
Diff to previous 469 , to selected 486

It works (kinda)...

Revision 469 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:06:31 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 6311 byte(s)
Diff to previous 460 , to selected 486

bug fixes

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: 6350 byte(s)
Diff to previous 459 , to selected 486

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: 6333 byte(s)
Diff to previous 443 , to selected 486

fixed a memory read bug in neighborlist

Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 6303 byte(s)
Diff to previous 394 , to selected 486

dipoles mostly work, but there is a memory leak somewhere.

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: 6217 byte(s)
Diff to previous 388 , to selected 486

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: 6130 byte(s)
Diff to previous 378 , to selected 486

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: 6133 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/calc_dipole_dipole.F90 revision 377
Diff to previous 377 , to selected 486

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/calc_dipole_dipole.F90
File length: 6133 byte(s)
Diff to selected 486

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