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 658

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

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 658

fix a bug at MPI version of PolicyByMass

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 658

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

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 658

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

commented out some print statements in Zconstraint

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 658

*** empty log message ***

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 658

Tested MPI version of Z-Constraint Method

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 658

harmonic potential & z-contraint method

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 658

*** empty log message ***

 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 658

stable version of Z-Constraint

add index range checking into ZConstraint

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

 Added Z constraint.