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

Revision 626 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 21:30:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 35462 byte(s)
Diff to previous 621

Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.

Revision 621 - (view) (annotate) - [select for diffs]
Modified Wed Jul 16 02:11:02 2003 UTC (20 years, 11 months ago) by gezelter
File length: 35617 byte(s)
Diff to previous 616

more fixes for box changes

Revision 616 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 18:52:16 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 35585 byte(s)
Diff to previous 614

cleaned up simSetup

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 35613 byte(s)
Diff to previous 605

fixed some bugs, Changed entry_plug to info where appropriate

Revision 605 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:27:24 2003 UTC (20 years, 11 months ago) by gezelter
File length: 37502 byte(s)
Diff to previous 604

Bugfix in NPTim, fixes for NPTfm

Revision 604 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 03:08:00 2003 UTC (20 years, 11 months ago) by gezelter
File length: 36357 byte(s)
Diff to previous 586

Checking in changes for NPTim

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years ago) by mmeineke
File length: 35019 byte(s)
Diff to previous 582

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

Revision 582 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 15:33:46 2003 UTC (21 years ago) by mmeineke
File length: 32900 byte(s)
Diff to previous 580

adding in dan's NPT stuff

Revision 580 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 13:56:36 2003 UTC (21 years ago) by gezelter
File length: 32896 byte(s)
Diff to previous 572

Fixes and merging NPTf

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years ago) by mmeineke
File length: 32766 byte(s)
Diff to previous 567

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 ago) by mmeineke
File length: 32648 byte(s)
Diff to previous 561

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

fixed constraints.

Revision 561 - (view) (annotate) - [select for diffs]
Modified Fri Jun 20 20:29:36 2003 UTC (21 years ago) by mmeineke
File length: 32642 byte(s)
Diff to previous 558

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

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

Revision 557 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 19:11:53 2003 UTC (21 years ago) by mmeineke
File length: 31945 byte(s)
Diff to previous 555

 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)

Revision 504 - (view) (annotate) - [select for diffs]
Modified Thu Apr 17 21:54:18 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 31304 byte(s)
Diff to previous 491

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.

Revision 490 - (view) (annotate) - [select for diffs]
Modified Fri Apr 11 15:16:59 2003 UTC (21 years, 2 months ago) by gezelter
File length: 31580 byte(s)
Diff to previous 489

Bug fix in progress for NPT

Revision 489 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 20:08:56 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 31137 byte(s)
Diff to previous 487

 added a globalIndex counter to Molecule

Revision 487 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:27:21 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 31028 byte(s)
Diff to previous 483

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, 3 months ago) by gezelter
File length: 31023 byte(s)
Diff to previous 481

fixes for NPT and NVT

Revision 481 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 21:35:49 2003 UTC (21 years, 3 months ago) by gezelter
File length: 31056 byte(s)
Diff to previous 474

Fixes for NPT / NVT

Revision 474 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (21 years, 3 months ago) by gezelter
File length: 29435 byte(s)
Diff to previous 469

Fixes for NPT and NVT

Revision 469 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:06:31 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 29248 byte(s)
Diff to previous 466

bug fixes

Revision 466 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 14:30:36 2003 UTC (21 years, 3 months ago) by gezelter
File length: 29095 byte(s)
Diff to previous 443

Added ExtendedSystem infrastructure for NPT and NVT calculations

Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 28017 byte(s)
Diff to previous 438

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.

Revision 435 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:33:37 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27960 byte(s)
Diff to previous 434

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.

Revision 432 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 23:33:40 2003 UTC (21 years, 3 months ago) by chuckv
File length: 27837 byte(s)
Diff to previous 431

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

Revision 429 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:52:21 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27653 byte(s)
Diff to previous 427

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.

Revision 424 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:36:16 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27444 byte(s)
Diff to previous 422

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

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 17:32:03 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 27388 byte(s)
Diff to previous 414

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.

Revision 412 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 21:50:33 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 34732 byte(s)
Diff to previous 407

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.

Revision 394 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (21 years, 3 months ago) by gezelter
File length: 28848 byte(s)
Diff to previous 378

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.

Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/SimSetup.cpp
File length: 26871 byte(s)

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