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

Revision 447 - Directory Listing - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 446

fixed some small things with simError.h

Revision 446 - Directory Listing - [select for diffs]
Modified Thu Apr 3 20:19:50 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 445

Starting work on NPT

Revision 445 - Directory Listing - [select for diffs]
Modified Thu Apr 3 19:58:24 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 444

Added NVT file (very broken for now)

Revision 444 - Directory Listing - [select for diffs]
Modified Thu Apr 3 13:43:02 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 443

Changed Readme, added some files

Revision 443 - Directory Listing - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 442

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

Revision 442 - Directory Listing - [select for diffs]
Modified Wed Apr 2 15:01:06 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 441

Fixed a bug where MPI was not getting the proper atomIdents.

Revision 441 - Directory Listing - [select for diffs]
Modified Tue Apr 1 16:50:14 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 440

more bug fixes....

Revision 440 - Directory Listing - [select for diffs]
Modified Tue Apr 1 16:49:17 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 439

Fixed DumpWriter to be more robust to errors. also added a little namespace to InitFromFile to wrap it's helper functions in MPI

Revision 439 - Directory Listing - [select for diffs]
Modified Mon Mar 31 22:09:39 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 438

Fixed bug with pot_local not zeroed.

Revision 438 - Directory Listing - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 437

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 437 - Directory Listing - [select for diffs]
Modified Fri Mar 28 22:34:02 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 436

bug fix in DumpWriter.cpp

Revision 436 - Directory Listing - [select for diffs]
Modified Fri Mar 28 21:45:03 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 435

Bug fixes in read-write routines.

Revision 435 - Directory Listing - [select for diffs]
Modified Fri Mar 28 19:33:37 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 434

fixed a bug where the Excludes were not being created properly

Revision 434 - Directory Listing - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 433

mpi fixes and debugging mpi read write from file.

Revision 433 - Directory Listing - [select for diffs]
Modified Fri Mar 28 15:28:53 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 432

fixed long range interactions in Trappe

Revision 432 - Directory Listing - [select for diffs]
Modified Thu Mar 27 23:33:40 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 431

MPI buggy, fixed mpiRefresh issue.

Revision 431 - Directory Listing - [select for diffs]
Modified Thu Mar 27 22:16:27 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 429

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, 1 month ago) by mmeineke
Diff to previous 428

Fixed a single processor segfault bug.

Revision 428 - Directory Listing - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 427

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, 1 month ago) by mmeineke
Diff to previous 426

fixed a few more bugs.

Revision 426 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:40:01 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 425

added the Molecule.cpp file

Revision 425 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:39:09 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 424

 fixed the makefile

Revision 424 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:36:16 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 423

fixing some compile time bugs

Revision 423 - Directory Listing - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 422

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, 1 month ago) by mmeineke
Diff to previous 421

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, 1 month ago) by mmeineke
Diff to previous 420

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, 1 month ago) by mmeineke
Diff to previous 419

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, 1 month ago) by gezelter
Diff to previous 418

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, 1 month ago) by mmeineke
Diff to previous 417

little bug fixes here and there.

Revision 417 - Directory Listing - [select for diffs]
Modified Thu Mar 27 01:49:45 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 416

Fixes to fileio for MPI

Revision 416 - Directory Listing - [select for diffs]
Modified Wed Mar 26 23:14:02 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 415

bug fixes   many bug fixes

Revision 415 - Directory Listing - [select for diffs]
Modified Wed Mar 26 22:24:49 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 414

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, 1 month ago) by mmeineke
Diff to previous 413

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, 1 month ago) by mmeineke
Diff to previous 412

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, 1 month ago) by mmeineke
Diff to previous 411

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, 1 month ago) by gezelter
Diff to previous 410

Added Atom.cpp and Exclude.cpp

Revision 410 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:23:00 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 409

Fixes in Atom and Exclude list

Revision 409 - Directory Listing - [select for diffs]
Modified Wed Mar 26 21:04:38 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 408

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, 1 month ago) by mmeineke
Diff to previous 407

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, 1 month ago) by mmeineke
Diff to previous 406

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, 1 month ago) by chuckv
Diff to previous 405

Finished globalIndex.

Revision 405 - Directory Listing - [select for diffs]
Modified Wed Mar 26 18:02:18 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 404

MPI stuff for passing out molecules

Revision 404 - Directory Listing - [select for diffs]
Modified Wed Mar 26 16:12:53 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 403

working on load balancing

Revision 403 - Directory Listing - [select for diffs]
Modified Wed Mar 26 15:37:05 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 402

Fixes for Parallel thermalization

Revision 402 - Directory Listing - [select for diffs]
Modified Wed Mar 26 14:55:50 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 401

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, 1 month ago) by chuckv
Diff to previous 400

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, 1 month ago) by mmeineke
Diff to previous 394

*** empty log message ***

Revision 394 - Directory Listing - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 393

electrostatic changes for dipole / RF separation

Revision 393 - Directory Listing - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 389

little bug fixes here and there

Revision 389 - Directory Listing - [select for diffs]
Modified Mon Mar 24 15:26:05 2003 UTC (22 years, 1 month 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, 1 month ago) by chuckv
Diff to previous 386

various write statements for debugging

Revision 386 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:52:11 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 385

Fixed F_MACH_DEP bug

Revision 385 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:37:58 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 379

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, 1 month ago) by mmeineke
Diff to previous 378

Makefile fixes for depends

Revision 378 - Directory Listing - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke

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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