[ViewVC] Log of: group/trunk/OOPSE/libmdtools/DUFF.cpp

Revision 976 - (view) (annotate) - [select for diffs]
Modified Thu Jan 22 17:34:20 2004 UTC (21 years, 9 months ago) by chrisfen
File length: 43517 byte(s)
Diff to previous 950

Corrected spelling in several directories, and stated WATER.cpp

Revision 950 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 15:01:14 2004 UTC (21 years, 9 months ago) by mmeineke
File length: 43517 byte(s)
Diff to previous 941

fixed an struct mismatch error in the mpi initialization of the AtomStruct

Revision 941 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 23:01:43 2004 UTC (21 years, 9 months ago) by gezelter
File length: 43526 byte(s)
Diff to previous 829

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

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (22 years ago) by gezelter
File length: 43421 byte(s)
Diff to previous 787

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 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 43418 byte(s)
Diff to previous 727

cleaned things with gcc -Wall and g++ -Wall

Revision 727 - (view) (annotate) - [select for diffs]
Modified Wed Aug 27 16:16:01 2003 UTC (22 years, 2 months ago) by tim
File length: 43546 byte(s)
Diff to previous 721

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

Revision 721 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 18:32:03 2003 UTC (22 years, 2 months ago) by mmeineke
File length: 43547 byte(s)
Diff to previous 707

changed the Makefiel a litle.

Fixed a bug in MPI_DUFF. The atom block type was not being properly constucted in MPI. (The MPI struct had 6 doubles declared versus the actual 11)

Revision 707 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 19:42:31 2003 UTC (22 years, 2 months ago) by mmeineke
File length: 43546 byte(s)
Diff to previous 704

updated the Changelog.

added some bug fixes for setting the random number generator seed value.

fixed a bug where ghostbend atom b was not being set. ( recent bug from SimState conversion)

Revision 704 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 19:11:51 2003 UTC (22 years, 2 months ago) by tim
File length: 43573 byte(s)
Diff to previous 690

bug fixed in ghost bend class

Revision 690 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 21:44:06 2003 UTC (22 years, 2 months ago) by mmeineke
File length: 43522 byte(s)
Diff to previous 635

fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.

Revision 635 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 20:32:24 2003 UTC (22 years, 3 months ago) by gezelter
File length: 43496 byte(s)
Diff to previous 631

Changes for SSD/E

Revision 631 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:25:51 2003 UTC (22 years, 3 months ago) by chuckv
File length: 41658 byte(s)
Diff to previous 594

Added massive changes for eam....

Revision 594 - (view) (annotate) - [select for diffs]
Modified Fri Jul 11 22:34:48 2003 UTC (22 years, 3 months ago) by mmeineke
File length: 41631 byte(s)
Diff to previous 564

working on som integrator bugs

Revision 564 - (view) (annotate) - [select for diffs]
Modified Tue Jun 24 19:57:54 2003 UTC (22 years, 4 months ago) by mmeineke
File length: 41607 byte(s)
Diff to previous 561

added Harmonic bod into the DUFF forcefield and BondExtensions.cpp

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (22 years, 4 months ago) by mmeineke
File length: 40624 byte(s)
Diff to previous 559

Most of the integrator and NVT seem to be working now.

Revision 559 - (view) (annotate) - [select for diffs]
Added Thu Jun 19 22:02:44 2003 UTC (22 years, 4 months ago) by mmeineke
File length: 40852 byte(s)

slowly converting to new integrator and forcefield names.

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