Revision 558 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 19:21:23 2003 UTC (21 years ago) by mmeineke
File length: 31983 byte(s)
Diff to previous 557

finished the basics of the integrator and SimSetup.cpp

 doing some work on SimSetup to clean it up / get it to work with the new Integrator.

Revision 555 - (view) (annotate) - [select for diffs]
Modified Tue Jun 17 21:56:15 2003 UTC (21 years ago) by mmeineke
File length: 31242 byte(s)
Diff to previous 504

Added Teng's parmeters fro the ghost Bend in TraPPE_Ex

some work on the integrator. ( incomplete)

fixed up sysBuild to where it should now build our systems

Revision 491 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 18:46:37 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 31408 byte(s)
Diff to previous 490

fixed a memory bug in Fortran, where molMembershipArray was declared nLocal instead of nGlobal.

Bug fix in progress for NPT

Revision 489 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 20:08:56 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 31137 byte(s)
Diff to previous 487

 added a globalIndex counter to Molecule

fixed a n mpi init bug in SimSetup. caused a miscalculation of nLocal.

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 2 months ago) by gezelter
File length: 31023 byte(s)
Diff to previous 481

fixes for NPT and NVT

Fixes for NPT / NVT

Revision 474 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (21 years, 2 months ago) by gezelter
File length: 29435 byte(s)
Diff to previous 469

Fixes for NPT and NVT

bug fixes

Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (21 years, 2 months ago) by gezelter
File length: 29095 byte(s)
Diff to previous 443

Added ExtendedSystem infrastructure for NPT and NVT calculations

dipoles mostly work, but there is a memory leak somewhere.

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 28076 byte(s)
Diff to previous 435

Fixes in MPI force calc and in Trappe_Ex parsing.

fixed a bug where the Excludes were not being created properly

Revision 434 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 27959 byte(s)
Diff to previous 432

mpi fixes and debugging mpi read write from file.

MPI buggy, fixed mpiRefresh issue.

Revision 431 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 22:16:27 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27796 byte(s)
Diff to previous 429

fixed a bug where excludes were not being initialized

Fixed a single processor segfault bug.

Revision 427 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27616 byte(s)
Diff to previous 424

fixed a few more bugs.

fixing some compile time bugs

Revision 422 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 19:21:42 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27745 byte(s)
Diff to previous 420

finished updating SimSetup to initialize and use the new MPI division of labour, and Molecule class

LJ_FF has been converted to the new Molecule model. TraPPE_Ex is currently being updated.
SimSetups routines are writtten, but not yet called.

Revision 414 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 22:02:36 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 35191 byte(s)
Diff to previous 412

the skeleton for making the molecules is in place. ForceField needs to be updated next.

still working on the SimSetup routine. also fixed some things in Exclude.hpp

Revision 407 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 20:22:02 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 31453 byte(s)
Diff to previous 394

I'm overhauling the molecule class to contain it's own bonds, bends, and torsions.

may god have mercy on my soul.

electrostatic changes for dipole / RF separation

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: 26871 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimSetup.cpp 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