[ViewVC] Log of: group/trunk/OOPSE/libmdtools

Revision 433 - Directory Listing - [select for diffs]
Modified Fri Mar 28 15:28:53 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 432 , to selected 389

fixed long range interactions in Trappe

Revision 432 - Directory Listing - [select for diffs]
Modified Thu Mar 27 23:33:40 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 431 , to selected 389

MPI buggy, fixed mpiRefresh issue.

Revision 431 - Directory Listing - [select for diffs]
Modified Thu Mar 27 22:16:27 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 429 , to selected 389

fixed a bug where excludes were not being initialized

Revision 429 - Directory Listing - [select for diffs]
Modified Thu Mar 27 21:52:21 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 428 , to selected 389

Fixed a single processor segfault bug.

Revision 428 - Directory Listing - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 427 , to selected 389

fixed the compile time bugs, Source builds and links

Revision 427 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:48:37 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 426 , to selected 389

fixed a few more bugs.

Revision 426 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:40:01 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 425 , to selected 389

added the Molecule.cpp file

Revision 425 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:39:09 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 424 , to selected 389

 fixed the makefile

Revision 424 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:36:16 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 423 , to selected 389

fixing some compile time bugs

Revision 423 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 422 , to selected 389

I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.

Revision 422 - Directory Listing - [select for diffs]
Modified Thu Mar 27 19:21:42 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 421 , to selected 389

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

Revision 421 - Directory Listing - [select for diffs]
Modified Thu Mar 27 17:55:20 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 420 , to selected 389

finished conversion of TraPPE_ExFF to use Molecule

Revision 420 - Directory Listing - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 419 , to selected 389

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 419 - Directory Listing - [select for diffs]
Modified Thu Mar 27 15:07:29 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 418 , to selected 389

fixes for local->global atom numbering in MPI

Revision 418 - Directory Listing - [select for diffs]
Modified Thu Mar 27 14:30:24 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 417 , to selected 389

little bug fixes here and there.

Revision 417 - Directory Listing - [select for diffs]
Modified Thu Mar 27 01:49:45 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 416 , to selected 389

Fixes to fileio for MPI

Revision 416 - Directory Listing - [select for diffs]
Modified Wed Mar 26 23:14:02 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 415 , to selected 389

bug fixes   many bug fixes

Revision 415 - Directory Listing - [select for diffs]
Modified Wed Mar 26 22:24:49 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 414 , to selected 389

Making DumpWriter less dependent on sequence of atoms on the other
processors.  Node 0 now fires potatoes at other processors to get them
to send french fries back.

Revision 414 - Directory Listing - [select for diffs]
Modified Wed Mar 26 22:02:36 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 413 , to selected 389

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

Revision 413 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:54:49 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 412 , to selected 389

fixed a couple of the "static" bugs in  Atom and Exclude

Revision 412 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:50:33 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 411 , to selected 389

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

Revision 411 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:24:08 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 410 , to selected 389

Added Atom.cpp and Exclude.cpp

Revision 410 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:23:00 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 409 , to selected 389

Fixes in Atom and Exclude list

Revision 409 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:04:38 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 408 , to selected 389

Make Atom.cpp able to add and delete ranges of atoms

Revision 408 - Directory Listing - [select for diffs]
Modified Wed Mar 26 20:45:07 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 407 , to selected 389

added an Exclude class with static arrays similar to the Atom class

Revision 407 - Directory Listing - [select for diffs]
Modified Wed Mar 26 20:22:02 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 406 , to selected 389

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

may god have mercy on my soul.

Revision 406 - Directory Listing - [select for diffs]
Modified Wed Mar 26 19:34:49 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 405 , to selected 389

Finished globalIndex.

Revision 405 - Directory Listing - [select for diffs]
Modified Wed Mar 26 18:02:18 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 404 , to selected 389

MPI stuff for passing out molecules

Revision 404 - Directory Listing - [select for diffs]
Modified Wed Mar 26 16:12:53 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 403 , to selected 389

working on load balancing

Revision 403 - Directory Listing - [select for diffs]
Modified Wed Mar 26 15:37:05 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 402 , to selected 389

Fixes for Parallel thermalization

Revision 402 - Directory Listing - [select for diffs]
Modified Wed Mar 26 14:55:50 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 401 , to selected 389

fixed an mpi include bug in THermo.cpp

Revision 401 - Directory Listing - [select for diffs]
Modified Tue Mar 25 22:54:16 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 400 , to selected 389

Fixed bugs with calculation of potential energy and temperature.

Revision 400 - Directory Listing - [select for diffs]
Modified Tue Mar 25 14:29:12 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 394 , to selected 389

*** empty log message ***

Revision 394 - Directory Listing - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 393 , to selected 389

electrostatic changes for dipole / RF separation

Revision 393 - Directory Listing - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 389

little bug fixes here and there

Revision 389 - Directory Listing - [selected]
Modified Mon Mar 24 15:26:05 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 388

fixed bug where short range interactions were not being calculated.

removed some debug print statements

Revision 388 - Directory Listing - [select for diffs]
Modified Fri Mar 21 22:11:50 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 386 , to selected 389

various write statements for debugging

Revision 386 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:52:11 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 385 , to selected 389

Fixed F_MACH_DEP bug

Revision 385 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:37:58 2003 UTC (22 years, 11 months ago) by gezelter
Diff to previous 379 , to selected 389

Makefile fixes, directory re-org, autoconf fixes

Revision 379 - Directory Listing - [select for diffs]
Modified Fri Mar 21 17:52:35 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to previous 378 , to selected 389

Makefile fixes for depends

Revision 378 - Directory Listing - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 11 months ago) by mmeineke
Diff to selected 389

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

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