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

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 14345 byte(s)
Diff to previous 781

cleaned things with gcc -Wall and g++ -Wall

Revision 781 - (view) (annotate) - [select for diffs]
Modified Mon Sep 22 23:07:57 2003 UTC (20 years, 9 months ago) by tim
File length: 14402 byte(s)
Diff to previous 770

fix bug in calculating maxCutoff

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Sep 19 14:55:41 2003 UTC (20 years, 9 months ago) by gezelter
File length: 13023 byte(s)
Diff to previous 767

*** empty log message ***

Revision 767 - (view) (annotate) - [select for diffs]
Modified Tue Sep 16 20:02:11 2003 UTC (20 years, 9 months ago) by tim
File length: 12906 byte(s)
Diff to previous 763

fixed ecr grow in SimInfo

fixed conserved quantity in NPT (Still some small bug)

NPTi appears very stable.

Revision 763 - (view) (annotate) - [select for diffs]
Modified Mon Sep 15 16:52:02 2003 UTC (20 years, 9 months ago) by tim
File length: 12301 byte(s)
Diff to previous 699

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 699 - (view) (annotate) - [select for diffs]
Modified Fri Aug 15 19:24:13 2003 UTC (20 years, 10 months ago) by tim
File length: 12185 byte(s)
Diff to previous 690

Tested MPI version of Z-Constraint Method

Revision 690 - (view) (annotate) - [select for diffs]
Modified Tue Aug 12 21:44:06 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 12164 byte(s)
Diff to previous 674

fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.

Revision 674 - (view) (annotate) - [select for diffs]
Modified Mon Aug 11 18:29:46 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 12127 byte(s)
Diff to previous 670

changed the number of degrees of freedom to account for zConstreints

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 12090 byte(s)
Diff to previous 669

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

Revision 669 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 00:47:33 2003 UTC (20 years, 10 months ago) by chuckv
File length: 12024 byte(s)
Diff to previous 660

Bug fixes for eam...

Revision 660 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 19:59:34 2003 UTC (20 years, 11 months ago) by tim
File length: 11978 byte(s)
Diff to previous 658

add index range checking into ZConstraint

Revision 658 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 15:35:07 2003 UTC (20 years, 11 months ago) by tim
File length: 11823 byte(s)
Diff to previous 642

 Added Z constraint.

Revision 642 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 16:23:57 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 10835 byte(s)
Diff to previous 626

Initialized currentTime to 0, in case no one sets it.

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: 10814 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: 10128 byte(s)
Diff to previous 619

more fixes for box changes

Revision 619 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 22:22:41 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9986 byte(s)
Diff to previous 618

fixed a long lived bug in do_forces. Rrf was not being used in the neighborlist correctly. rcut was conssistently being set lowere than Rrf causing the dipole cutoff region to be to small. Also led to the removal of the taper region to buffer the dipole cutoff.

Revision 618 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 21:34:56 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9973 byte(s)
Diff to previous 617

working on fixing ssd bug

Revision 617 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 19:56:08 2003 UTC (20 years, 11 months ago) by gezelter
File length: 10096 byte(s)
Diff to previous 597

Fixes for the NPT ensembles

Revision 597 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 21:28:54 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 10085 byte(s)
Diff to previous 590

found a bug. Unit vectors were not being updated

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 9266 byte(s)
Diff to previous 588

fixed some bugs

Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (20 years, 11 months ago) by gezelter
File length: 9527 byte(s)
Diff to previous 586

Bunch of 1-d array -> 2-d array stuff

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8082 byte(s)
Diff to previous 574

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

Revision 574 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 20:56:10 2003 UTC (20 years, 11 months ago) by gezelter
File length: 8955 byte(s)
Diff to previous 572

NPTi

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 8815 byte(s)
Diff to previous 569

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

Revision 569 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 21:33:45 2003 UTC (21 years ago) by mmeineke
File length: 8741 byte(s)
Diff to previous 568

working on adding the box matrix to everything.

Revision 568 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:04:01 2003 UTC (21 years ago) by mmeineke
File length: 7221 byte(s)
Diff to previous 490

Updated the ChangeLog, and Converted most of the SImInfo to use non-Isotropic
boxes. wrapVector needs to be finished.

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: 3955 byte(s)
Diff to previous 483

Bug fix in progress for NPT

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: 3791 byte(s)
Diff to previous 482

fixes for NPT and NVT

Revision 482 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 22:38:43 2003 UTC (21 years, 2 months ago) by chuckv
File length: 3885 byte(s)
Diff to previous 474

It works (kinda)...

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: 3885 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, 2 months ago) by mmeineke
File length: 3873 byte(s)
Diff to previous 463

bug fixes

Revision 463 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 03:39:25 2003 UTC (21 years, 2 months ago) by gezelter
File length: 3758 byte(s)
Diff to previous 458

Bug fixes for simulation module rewrites

Revision 458 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:47:19 2003 UTC (21 years, 2 months ago) by gezelter
File length: 2613 byte(s)
Diff to previous 457

Changes for Extended System

Revision 457 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:16:11 2003 UTC (21 years, 2 months ago) by gezelter
File length: 1972 byte(s)
Diff to previous 443

Fixes for ExtendedSystem

Revision 443 - (view) (annotate) - [select for diffs]
Modified Wed Apr 2 22:19:03 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 1729 byte(s)
Diff to previous 441

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

Revision 441 - (view) (annotate) - [select for diffs]
Modified Tue Apr 1 16:50:14 2003 UTC (21 years, 3 months ago) by chuckv
File length: 1676 byte(s)
Diff to previous 439

more bug fixes....

Revision 439 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 22:09:39 2003 UTC (21 years, 3 months ago) by chuckv
File length: 1652 byte(s)
Diff to previous 438

Fixed bug with pot_local not zeroed.

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: 1680 byte(s)
Diff to previous 424

Fixes in MPI force calc and in Trappe_Ex parsing.

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: 1651 byte(s)
Diff to previous 420

fixing some compile time bugs

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: 1607 byte(s)
Diff to previous 402

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 402 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 14:55:50 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1593 byte(s)
Diff to previous 394

fixed an mpi include bug in THermo.cpp

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: 1561 byte(s)
Diff to previous 393

electrostatic changes for dipole / RF separation

Revision 393 - (view) (annotate) - [select for diffs]
Modified Mon Mar 24 18:33:51 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 1596 byte(s)
Diff to previous 378

little bug fixes here and there

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: 1533 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/SimInfo.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/SimInfo.cpp
File length: 1533 byte(s)

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