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

Revision 1041 - (view) (annotate) - [select for diffs]
Modified Mon Feb 9 14:48:57 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 9069 byte(s)
Diff to previous 999 , to selected 898

Stripped out the hardwired LJ_rcut

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 9064 byte(s)
Diff to previous 900 , to selected 898

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 (20 years, 6 months ago) by chuckv
File length: 8995 byte(s)
Diff to previous 898

Making do_Forces a little more sane

Revision 898 - (view) (annotate) - [selected]
Modified Mon Jan 5 22:49:14 2004 UTC (20 years, 6 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 (20 years, 8 months ago) by gezelter
File length: 8928 byte(s)
Diff to previous 829 , to selected 898

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: 8864 byte(s)
Diff to previous 790 , to selected 898

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 (20 years, 9 months ago) by mmeineke
File length: 8941 byte(s)
Diff to previous 626 , to selected 898

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 (20 years, 11 months ago) by mmeineke
File length: 9035 byte(s)
Diff to previous 623 , to selected 898

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 (20 years, 11 months ago) by chuckv
File length: 8876 byte(s)
Diff to previous 619 , to selected 898

Fixed bug in updating mixing lists

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: 8921 byte(s)
Diff to previous 611 , to selected 898

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: 8839 byte(s)
Diff to previous 491 , to selected 898

Fixing  pressure tensor

Revision 491 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 18:46:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 8655 byte(s)
Diff to previous 490 , to selected 898

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, 3 months ago) by gezelter
File length: 8763 byte(s)
Diff to previous 483 , to selected 898

Bug fix in progress for NPT

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: 8499 byte(s)
Diff to previous 482 , to selected 898

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: 8354 byte(s)
Diff to previous 460 , to selected 898

It works (kinda)...

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: 8357 byte(s)
Diff to previous 378 , to selected 898

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 (21 years, 3 months ago) by mmeineke
File length: 8340 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/calc_LJ_FF.F90 revision 377
Diff to previous 377 , to selected 898

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_LJ_FF.F90
File length: 8340 byte(s)
Diff to selected 898

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