Revision 1132 - (view) (annotate) - [select for diffs]
Modified Sat Apr 24 04:31:36 2004 UTC (20 years, 2 months ago) by tim
File length: 96255 byte(s)
Diff to previous 1126

add reaction field correction to charge-charge interaction

DUMP2XYZ 0.99 version

Revision 1118 - (view) (annotate) - [select for diffs]
Modified Mon Apr 19 03:52:27 2004 UTC (20 years, 2 months ago) by tim
File length: 92948 byte(s)
Diff to previous 1113

new implement of quickLate using visitor and composite pattern

fix whole bunch of bugs :-)

Revision 1108 - (view) (annotate) - [select for diffs]
Modified Wed Apr 14 15:37:41 2004 UTC (20 years, 2 months ago) by tim
File length: 89876 byte(s)
Diff to previous 1091

Change DumpWriter and InitFromFile

ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint

Revision 1074 - (view) (annotate) - [select for diffs]
Modified Mon Mar 1 20:01:50 2004 UTC (20 years, 3 months ago) by tim
File length: 88527 byte(s)
Diff to previous 1066

Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE

*** empty log message ***

Revision 1057 - (view) (annotate) - [select for diffs]
Modified Tue Feb 17 19:23:44 2004 UTC (20 years, 4 months ago) by tim
File length: 87186 byte(s)
Diff to previous 1046

adding function shakeF in order to remove the constraint force along bond direction

single version of energy minimization is working.

Revision 1035 - (view) (annotate) - [select for diffs]
Modified Fri Feb 6 21:37:59 2004 UTC (20 years, 4 months ago) by tim
File length: 86328 byte(s)
Diff to previous 1031

Single version of energy minimization for argon is working, need to add constraint

Add some lines into global.cpp to make it work with energy minimization

Revision 1005 - (view) (annotate) - [select for diffs]
Modified Tue Feb 3 15:21:32 2004 UTC (20 years, 4 months ago) by tim
File length: 84002 byte(s)
Diff to previous 927

begin unit test of minimizer

fix a bug in copying string

Revision 926 - (view) (annotate) - [select for diffs]
Modified Mon Jan 12 20:37:59 2004 UTC (20 years, 5 months ago) by tim
File length: 78254 byte(s)
Diff to previous 920

Dumpwriter only write out the atoms on master nodes

tagub is not a bug. Just roll it back
fix a bug of copying string to a pointer
Still have Seg fault, it looks like a random MPI seg fault in totalview

Revision 894 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 21:00:05 2004 UTC (20 years, 5 months ago) by chuckv
File length: 72865 byte(s)
Diff to previous 837

Added bitmask to do_forces property lookup

add chi and eta to the comment line of dump file.

Revision 760 - (view) (annotate) - [select for diffs]
Modified Fri Sep 12 16:20:05 2003 UTC (20 years, 9 months ago) by gezelter
File length: 54458 byte(s)
Diff to previous 754

Entered changes for configure into ChangeLog

updated the ChangeLog

Revision 736 - (view) (annotate) - [select for diffs]
Modified Thu Aug 28 21:09:47 2003 UTC (20 years, 10 months ago) by tim
File length: 50322 byte(s)
Diff to previous 727

Added: check uniqueness of molIndex

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

Revision 705 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 19:41:04 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 46615 byte(s)
Diff to previous 660

updated the Changelog.

add index range checking into ZConstraint

Revision 568 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:04:01 2003 UTC (21 years ago) by mmeineke
File length: 29306 byte(s)
Diff to previous 385

Updated the ChangeLog, and Converted most of the SImInfo to use non-Isotropic
boxes. wrapVector needs to be finished.

Makefile fixes, directory re-org, autoconf fixes

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: 165 byte(s)
Copied from: branches/mmeineke/OOPSE/ChangeLog 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.

New OOPSE Tree