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

Revision 1132 - (view) (annotate) - [select for diffs]
Modified Sat Apr 24 04:31:36 2004 UTC (20 years, 2 months ago) by tim
File length: 33045 byte(s)
Diff to previous 1131

add reaction field correction to charge-charge interaction

Revision 1131 - (view) (annotate) - [select for diffs]
Modified Thu Apr 22 21:33:55 2004 UTC (20 years, 2 months ago) by tim
File length: 32930 byte(s)
Diff to previous 1113

change the calculation of pressure tensor

Revision 1113 - (view) (annotate) - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (20 years, 2 months ago) by tim
File length: 32933 byte(s)
Diff to previous 999

fix whole bunch of bugs :-)

Revision 999 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 15:01:09 2004 UTC (20 years, 5 months ago) by chrisfen
File length: 32939 byte(s)
Diff to previous 946

Substantial changes. OOPSE now has a working WATER.cpp forcefield and parser.
This involved changes to WATER.cpp and ForceFields amoung other files. One important
note: a hardwiring of LJ_rcut was made in calc_LJ_FF.F90. This will be removed on
the next commit...

Revision 946 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 04:33:24 2004 UTC (20 years, 5 months ago) by gezelter
File length: 32948 byte(s)
Diff to previous 941

changes for charge charge interactions

Revision 941 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 23:01:43 2004 UTC (20 years, 5 months ago) by gezelter
File length: 32876 byte(s)
Diff to previous 900

Changes for adding direct charge-charge interactions (with switching function)

Revision 900 - (view) (annotate) - [select for diffs]
Modified Tue Jan 6 18:54:57 2004 UTC (20 years, 5 months ago) by chuckv
File length: 32217 byte(s)
Diff to previous 898

Making do_Forces a little more sane

Revision 898 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 22:49:14 2004 UTC (20 years, 5 months ago) by chuckv
File length: 30860 byte(s)
Diff to previous 897

Attempting to increase performance by reducing spurious function calls

Revision 897 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 22:18:52 2004 UTC (20 years, 5 months ago) by chuckv
File length: 31007 byte(s)
Diff to previous 895

mangling forces even further

Revision 895 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 22:12:11 2004 UTC (20 years, 5 months ago) by chuckv
File length: 30979 byte(s)
Diff to previous 894

mangled do_forces...

Revision 894 - (view) (annotate) - [select for diffs]
Modified Mon Jan 5 21:00:05 2004 UTC (20 years, 5 months ago) by chuckv
File length: 29693 byte(s)
Diff to previous 891

Added bitmask to do_forces property lookup

Revision 891 - (view) (annotate) - [select for diffs]
Modified Fri Dec 19 20:36:35 2003 UTC (20 years, 6 months ago) by mmeineke
File length: 29249 byte(s)
Diff to previous 887

More profiling fixes.

Revision 887 - (view) (annotate) - [select for diffs]
Modified Fri Dec 19 17:25:00 2003 UTC (20 years, 6 months ago) by mmeineke
File length: 29229 byte(s)
Diff to previous 883

added some profiling routines

Revision 883 - (view) (annotate) - [select for diffs]
Modified Thu Dec 18 20:46:45 2003 UTC (20 years, 6 months ago) by chuckv
File length: 29234 byte(s)
Diff to previous 872

Added functions for simple profiling in fortran.

Revision 872 - (view) (annotate) - [select for diffs]
Modified Fri Nov 21 19:31:05 2003 UTC (20 years, 7 months ago) by chrisfen
File length: 29955 byte(s)
Diff to previous 845

Fixed a bug in SimInfo ordering of radii

Revision 845 - (view) (annotate) - [select for diffs]
Modified Thu Oct 30 18:59:20 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29970 byte(s)
Diff to previous 843

bug fixes for rList problems

Revision 843 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 20:41:39 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 29972 byte(s)
Diff to previous 841

fixed a stdlib.h include error in bass.l

fixed a little bug in the first time step, regarding the setting of ecr and est in fortran

Revision 841 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 17:55:28 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 30145 byte(s)
Diff to previous 834

som efixes to the way rcut is setup, as well as additional debugging comments.

Revision 834 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 20:09:45 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29974 byte(s)
Diff to previous 829

Compatibility fixes

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 29910 byte(s)
Diff to previous 801

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 801 - (view) (annotate) - [select for diffs]
Modified Sat Oct 4 18:46:12 2003 UTC (20 years, 8 months ago) by chuckv
File length: 29972 byte(s)
Diff to previous 726

Fixed bug in calc_eam.

Revision 726 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:37:30 2003 UTC (20 years, 10 months ago) by tim
File length: 29910 byte(s)
Diff to previous 694

set default force substraction policy to PolicyByMass

Revision 694 - (view) (annotate) - [select for diffs]
Modified Wed Aug 13 21:20:20 2003 UTC (20 years, 10 months ago) by chuckv
File length: 29923 byte(s)
Diff to previous 673

Added some profiling code -DPROFILE.

Revision 673 - (view) (annotate) - [select for diffs]
Modified Fri Aug 8 21:22:37 2003 UTC (20 years, 10 months ago) by chuckv
File length: 28630 byte(s)
Diff to previous 669

EAM works...... Neighbor list also works.....

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: 28347 byte(s)
Diff to previous 657

Bug fixes for eam...

Revision 657 - (view) (annotate) - [select for diffs]
Modified Wed Jul 30 21:17:01 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28380 byte(s)
Diff to previous 650

More bug fixes for eam.

Revision 650 - (view) (annotate) - [select for diffs]
Modified Thu Jul 24 19:57:35 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28068 byte(s)
Diff to previous 648

module use fixes for eam and do_forces.

Revision 648 - (view) (annotate) - [select for diffs]
Modified Wed Jul 23 22:13:59 2003 UTC (20 years, 11 months ago) by chuckv
File length: 28058 byte(s)
Diff to previous 634

Finished most code for eam....

Revision 634 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:38:23 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 23381 byte(s)
Diff to previous 631

commented out an eam line

Revision 631 - (view) (annotate) - [select for diffs]
Modified Thu Jul 17 19:25:51 2003 UTC (20 years, 11 months ago) by chuckv
File length: 23373 byte(s)
Diff to previous 626

Added massive changes for eam....

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: 22195 byte(s)
Diff to previous 619

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

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: 22678 byte(s)
Diff to previous 601

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 601 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 23:06:09 2003 UTC (20 years, 11 months ago) by gezelter
File length: 22069 byte(s)
Diff to previous 597

Removed some debugging write statements

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: 22811 byte(s)
Diff to previous 572

found a bug. Unit vectors were not being updated

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: 22069 byte(s)
Diff to previous 571

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

Revision 571 - (view) (annotate) - [select for diffs]
Modified Tue Jul 1 22:39:53 2003 UTC (21 years ago) by gezelter
File length: 22107 byte(s)
Diff to previous 490

Fortran flexi-BOX

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: 21384 byte(s)
Diff to previous 486

Bug fix in progress for NPT

Revision 486 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:22:00 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 21261 byte(s)
Diff to previous 482

fixed a bug in symplectic, where presure was only being calculated the first time through.

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: 21264 byte(s)
Diff to previous 480

It works (kinda)...

Revision 480 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 17:16:22 2003 UTC (21 years, 2 months ago) by chuckv
File length: 21264 byte(s)
Diff to previous 470

Moved expand neighborlist to init_FF.

Revision 470 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:50:46 2003 UTC (21 years, 2 months ago) by chuckv
File length: 20960 byte(s)
Diff to previous 462

Fixed transpose bug in mpi reduce for tau and virial.

Revision 462 - (view) (annotate) - [select for diffs]
Modified Sat Apr 5 02:56:27 2003 UTC (21 years, 2 months ago) by gezelter
File length: 20962 byte(s)
Diff to previous 460

bug fixes for compilation

Revision 460 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 22:22:30 2003 UTC (21 years, 2 months ago) by chuckv
File length: 20965 byte(s)
Diff to previous 459

Breaking c and fortran, c gets smarter, fortran gets dumber...

Revision 459 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:57:01 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 20927 byte(s)
Diff to previous 441

fixed a memory read bug in neighborlist

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: 20902 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: 20803 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: 20870 byte(s)
Diff to previous 394

Fixes in MPI force calc and in Trappe_Ex parsing.

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: 20548 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: 20667 byte(s)
Diff to previous 388

little bug fixes here and there

Revision 388 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 22:11:50 2003 UTC (21 years, 3 months ago) by chuckv
File length: 20532 byte(s)
Diff to previous 378

various write statements for debugging

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: 20558 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/do_Forces.F90 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/do_Forces.F90
File length: 20558 byte(s)

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