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

Revision 1192 - (view) (annotate) - [select for diffs]
Modified Mon May 24 21:03:30 2004 UTC (20 years, 11 months ago) by gezelter
File length: 8541 byte(s)
Diff to previous 1160

Fixes for stress / pressure tensor by cutoff group

Revision 1160 - (view) (annotate) - [select for diffs]
Modified Tue May 11 21:31:15 2004 UTC (20 years, 11 months ago) by gezelter
File length: 9190 byte(s)
Diff to previous 1150

Fortran-side changes for group-based cutoffs

Revision 1150 - (view) (annotate) - [select for diffs]
Modified Fri May 7 21:35:05 2004 UTC (21 years ago) by gezelter
File length: 9313 byte(s)
Diff to previous 1041

Many changes to get group-based cutoffs to work

Revision 1041 - (view) (annotate) - [select for diffs]
Modified Mon Feb 9 14:48:57 2004 UTC (21 years, 2 months ago) by chrisfen
File length: 9069 byte(s)
Diff to previous 999

Stripped out the hardwired LJ_rcut

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (21 years, 3 months ago) by chrisfen
File length: 9064 byte(s)
Diff to previous 900

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

Revision 900 - (view) (annotate) - [select for diffs]
Modified Tue Jan 6 18:54:57 2004 UTC (21 years, 4 months ago) by chuckv
File length: 8995 byte(s)
Diff to previous 898

Making do_Forces a little more sane

Revision 898 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 22:49:14 2004 UTC (21 years, 4 months ago) by chuckv
File length: 8921 byte(s)
Diff to previous 834

Attempting to increase performance by reducing spurious function calls

Revision 834 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 20:09:45 2003 UTC (21 years, 6 months ago) by gezelter
File length: 8928 byte(s)
Diff to previous 829

Compatibility fixes

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (21 years, 6 months ago) by gezelter
File length: 8864 byte(s)
Diff to previous 790

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 790 - (view) (annotate) - [select for diffs]
Modified Mon Sep 29 21:16:11 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 8941 byte(s)
Diff to previous 626

fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7

Revision 626 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 21:30:56 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 9035 byte(s)
Diff to previous 623

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

Revision 623 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 16:40:03 2003 UTC (21 years, 9 months ago) by chuckv
File length: 8876 byte(s)
Diff to previous 619

Fixed bug in updating mixing lists

Revision 619 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 22:22:41 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 8921 byte(s)
Diff to previous 611

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 (21 years, 9 months ago) by gezelter
File length: 8839 byte(s)
Diff to previous 491

Fixing  pressure tensor

Revision 491 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 18:46:37 2003 UTC (22 years ago) by mmeineke
File length: 8655 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 (22 years ago) by gezelter
File length: 8763 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 (22 years, 1 month ago) by gezelter
File length: 8499 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 (22 years, 1 month ago) by chuckv
File length: 8354 byte(s)
Diff to previous 460

It works (kinda)...

Revision 460 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 22:22:30 2003 UTC (22 years, 1 month ago) by chuckv
File length: 8357 byte(s)
Diff to previous 378

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

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 8340 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/calc_LJ_FF.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 (22 years, 1 month ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/calc_LJ_FF.F90
File length: 8340 byte(s)

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