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

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: 16232 byte(s)
Diff to previous 726 , to selected 558

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: 16256 byte(s)
Diff to previous 725 , to selected 558

set default force substraction policy to PolicyByMass

Revision 725 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:29:26 2003 UTC (21 years, 8 months ago) by tim
File length: 16269 byte(s)
Diff to previous 711 , to selected 558

*** empty log message ***

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: 15738 byte(s)
Diff to previous 693 , to selected 558

small bug fix on frequency of output dumps.

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: 15685 byte(s)
Diff to previous 677 , to selected 558

harmonic potential & z-contraint method

Revision 677 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 19:41:36 2003 UTC (21 years, 8 months ago) by tim
File length: 15660 byte(s)
Diff to previous 645 , to selected 558

added method of moving zconstraint molecules to specified positions

Revision 645 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 19:54:52 2003 UTC (21 years, 9 months ago) by tim
File length: 15473 byte(s)
Diff to previous 643 , to selected 558

*** empty log message ***

Revision 643 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 21:27:40 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15208 byte(s)
Diff to previous 641 , to selected 558

some initial changes to Dumpwriter and friends to accomadate random file access

Revision 641 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 16:23:10 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15235 byte(s)
Diff to previous 637 , to selected 558

fixed Initializefrom file to start the simulation from the time specified in the init file.

Revision 637 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 21:50:01 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15197 byte(s)
Diff to previous 614 , to selected 558

Started work on a DumpReader

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15168 byte(s)
Diff to previous 601 , to selected 558

fixed some bugs, Changed entry_plug to info where appropriate

Revision 601 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 23:06:09 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15009 byte(s)
Diff to previous 600 , to selected 558

Removed some debugging write statements

Revision 600 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 22:38:13 2003 UTC (21 years, 9 months ago) by gezelter
File length: 15099 byte(s)
Diff to previous 597 , to selected 558

Fixes for get and set routines in Atom and DirectionalAtom

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15329 byte(s)
Diff to previous 594 , to selected 558

found a bug. Unit vectors were not being updated

Revision 594 - (view) (annotate) - [select for diffs]
Modified Fri Jul 11 22:34:48 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 15654 byte(s)
Diff to previous 572 , to selected 558

working on som integrator bugs

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 14634 byte(s)
Diff to previous 567 , to selected 558

fixed the bugs introduced by switching the periodic box to a matrix

Revision 567 - (view) (annotate) - [select for diffs]
Modified Wed Jun 25 21:12:14 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15366 byte(s)
Diff to previous 563 , to selected 558

Changed over the bonds to Harmonic bonds in the DUFF frc file

fixed constraints.

Revision 563 - (view) (annotate) - [select for diffs]
Modified Mon Jun 23 21:24:03 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15623 byte(s)
Diff to previous 561 , to selected 558

Doing some work to debug the constraint code.

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15512 byte(s)
Diff to previous 559 , to selected 558

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

Revision 559 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 22:02:44 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15958 byte(s)
Diff to previous 558

slowly converting to new integrator and forcefield names.

Revision 558 - (view) (annotate) - [selected]
Added Thu Jun 19 19:21:23 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 15703 byte(s)

finished the basics of the integrator and SimSetup.cpp

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