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

Revision 1091 - (view) (annotate) - [select for diffs]
Modified Tue Mar 16 19:22:56 2004 UTC (21 years, 1 month ago) by tim
File length: 35783 byte(s)
Diff to previous 830 , to selected 829

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

Revision 830 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:20:28 2003 UTC (21 years, 6 months ago) by gezelter
File length: 31416 byte(s)
Diff to previous 829

fixes for compatibility

Revision 829 - (view) (annotate) - [selected]
Modified Tue Oct 28 16:03:37 2003 UTC (21 years, 6 months ago) by gezelter
File length: 31426 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 (21 years, 7 months ago) by mmeineke
File length: 31425 byte(s)
Diff to previous 763 , to selected 829

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

Revision 763 - (view) (annotate) - [select for diffs]
Modified Mon Sep 15 16:52:02 2003 UTC (21 years, 7 months ago) by tim
File length: 31320 byte(s)
Diff to previous 738 , to selected 829

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 738 - (view) (annotate) - [select for diffs]
Modified Tue Sep 2 14:30:12 2003 UTC (21 years, 8 months ago) by tim
File length: 31319 byte(s)
Diff to previous 736 , to selected 829

fix a bug at MPI version of PolicyByMass

Revision 736 - (view) (annotate) - [select for diffs]
Modified Thu Aug 28 21:09:47 2003 UTC (21 years, 8 months ago) by tim
File length: 31721 byte(s)
Diff to previous 733 , to selected 829

Added: check uniqueness of molIndex

Revision 733 - (view) (annotate) - [select for diffs]
Modified Wed Aug 27 19:23:29 2003 UTC (21 years, 8 months ago) by tim
File length: 31670 byte(s)
Diff to previous 726 , to selected 829

fix bug of MPI_Allreduce in ZConstraint, the MPITYPE is set to MPI_DOUBLE,
however, the corret type is MPI_INT. Therefore, when we turn on the
optimization flag, it causes a seg fault

Revision 726 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:37:30 2003 UTC (21 years, 8 months ago) by tim
File length: 32141 byte(s)
Diff to previous 723 , to selected 829

set default force substraction policy to PolicyByMass

Revision 723 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:12:51 2003 UTC (21 years, 8 months ago) by mmeineke
File length: 32216 byte(s)
Diff to previous 711 , to selected 829

added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb.

commented out some print statements in Zconstraint

Revision 711 - (view) (annotate) - [select for diffs]
Modified Fri Aug 22 20:04:39 2003 UTC (21 years, 8 months ago) by mmeineke
File length: 32138 byte(s)
Diff to previous 702 , to selected 829

small bug fix on frequency of output dumps.

Revision 702 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 14:50:32 2003 UTC (21 years, 8 months ago) by tim
File length: 31314 byte(s)
Diff to previous 701 , to selected 829

*** empty log message ***

Revision 701 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 14:34:04 2003 UTC (21 years, 8 months ago) by tim
File length: 31464 byte(s)
Diff to previous 699 , to selected 829

reformmating ZConstraint and fixe bug of error msg printing

Revision 699 - (view) (annotate) - [select for diffs]
Modified Fri Aug 15 19:24:13 2003 UTC (21 years, 8 months ago) by tim
File length: 31203 byte(s)
Diff to previous 696 , to selected 829

Tested MPI version of Z-Constraint Method

Revision 696 - (view) (annotate) - [select for diffs]
Modified Thu Aug 14 16:16:39 2003 UTC (21 years, 8 months ago) by tim
File length: 23846 byte(s)
Diff to previous 693 , to selected 829

Stable ZConstraint with average force substraction strategy

Revision 693 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 19:21:53 2003 UTC (21 years, 8 months ago) by tim
File length: 23205 byte(s)
Diff to previous 682 , to selected 829

harmonic potential & z-contraint method

Revision 682 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 17:51:33 2003 UTC (21 years, 8 months ago) by tim
File length: 19068 byte(s)
Diff to previous 676 , to selected 829

added harmonical potential to z-constraint method

Revision 676 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:40:06 2003 UTC (21 years, 8 months ago) by tim
File length: 15171 byte(s)
Diff to previous 671 , to selected 829

*** empty log message ***

Revision 671 - (view) (annotate) - [select for diffs]
Modified Fri Aug 8 17:48:44 2003 UTC (21 years, 8 months ago) by mmeineke
File length: 12526 byte(s)
Diff to previous 661 , to selected 829

 fixed a deprcated instance of Atom::setZ and Atom::getZ in ZConstaint.

Revision 661 - (view) (annotate) - [select for diffs]
Modified Fri Aug 1 16:18:13 2003 UTC (21 years, 9 months ago) by tim
File length: 12475 byte(s)
Diff to previous 660 , to selected 829

stable version of Z-Constraint

Revision 660 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 19:59:34 2003 UTC (21 years, 9 months ago) by tim
File length: 12723 byte(s)
Diff to previous 658 , to selected 829

add index range checking into ZConstraint

Revision 658 - (view) (annotate) - [select for diffs]
Added Thu Jul 31 15:35:07 2003 UTC (21 years, 9 months ago) by tim
File length: 12159 byte(s)
Diff to selected 829

 Added Z constraint.

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