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

Revision 882 - Directory Listing - [select for diffs]
Modified Wed Dec 17 20:13:33 2003 UTC (22 years, 3 months ago) by chuckv
Diff to previous 851 , to selected 485

Fixed bug in parallel EAM. rho_row and rho_col were scattered into the same array. Unfortunately, MPI zeros the array between scatters so half of the sum was being lost. Fixed by added a temp array for column scatter, then sum loop over nlocal.

Revision 851 - Directory Listing - [select for diffs]
Modified Wed Nov 5 19:18:17 2003 UTC (22 years, 4 months ago) by mmeineke
Diff to previous 837 , to selected 485

some work on trying to find the compression bug

Revision 837 - Directory Listing - [select for diffs]
Modified Wed Oct 29 00:19:10 2003 UTC (22 years, 5 months ago) by tim
Diff to previous 822 , to selected 485

add chi and eta to the comment line of dump file.

Revision 822 - Directory Listing - [select for diffs]
Modified Mon Oct 27 16:20:59 2003 UTC (22 years, 5 months ago) by gezelter
Diff to previous 815 , to selected 485

fixes for configure, sysBuild

Revision 815 - Directory Listing - [select for diffs]
Modified Thu Oct 23 19:57:37 2003 UTC (22 years, 5 months ago) by mmeineke
Diff to previous 801 , to selected 485

added eam ForceField files to the init

fixed an eam mpi parmeter setup bug

added the init file to the makefile

Revision 801 - Directory Listing - [select for diffs]
Modified Sat Oct 4 18:46:12 2003 UTC (22 years, 5 months ago) by chuckv
Diff to previous 800 , to selected 485

Fixed bug in calc_eam.

Revision 800 - Directory Listing - [select for diffs]
Modified Sat Oct 4 18:08:33 2003 UTC (22 years, 5 months ago) by chuckv
Diff to previous 773 , to selected 485

added Au init file for eam.

Revision 773 - Directory Listing - [select for diffs]
Modified Fri Sep 19 16:01:20 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 770 , to selected 485

goofing off to test NPTf and NPTi

Revision 770 - Directory Listing - [select for diffs]
Modified Fri Sep 19 14:55:41 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 748 , to selected 485

*** empty log message ***

Revision 748 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:29:36 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 747 , to selected 485

New Makefile for metals sample

Revision 747 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (22 years, 6 months ago) by gezelter
Diff to previous 673 , to selected 485

Changes to autoconf / configure method of configuring OOPSE

Revision 673 - Directory Listing - [select for diffs]
Modified Fri Aug 8 21:22:37 2003 UTC (22 years, 7 months ago) by chuckv
Diff to previous 669 , to selected 485

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

Revision 669 - Directory Listing - [select for diffs]
Modified Thu Aug 7 00:47:33 2003 UTC (22 years, 7 months ago) by chuckv
Diff to previous 657 , to selected 485

Bug fixes for eam...

Revision 657 - Directory Listing - [select for diffs]
Modified Wed Jul 30 21:17:01 2003 UTC (22 years, 8 months ago) by chuckv
Diff to previous 654 , to selected 485

More bug fixes for eam.

Revision 654 - Directory Listing - [select for diffs]
Modified Fri Jul 25 20:05:26 2003 UTC (22 years, 8 months ago) by chuckv
Diff to previous 612 , to selected 485

Added bass models for metals

Revision 612 - Directory Listing - [select for diffs]
Modified Tue Jul 15 17:11:11 2003 UTC (22 years, 8 months ago) by gezelter
Diff to previous 602 , to selected 485

Fixing force field line

Revision 602 - Directory Listing - [select for diffs]
Modified Mon Jul 14 23:06:35 2003 UTC (22 years, 8 months ago) by gezelter
Diff to previous 533 , to selected 485

Fixes for samples

Revision 533 - Directory Listing - [select for diffs]
Modified Tue May 13 20:47:10 2003 UTC (22 years, 10 months ago) by mmeineke
Diff to previous 530 , to selected 485

Added bead lipid model to the sample directory

Revision 530 - Directory Listing - [select for diffs]
Modified Fri May 9 19:51:30 2003 UTC (22 years, 10 months ago) by mmeineke
Diff to previous 485

fixed up the TraPPE_Ex force field. there were some duplicate entries

added a two chain lipid to the lipid.mdl in sample

Revision 485 - Directory Listing - [selected]
Modified Wed Apr 9 16:20:13 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 482

added pentane to the alkane model file

Revision 482 - Directory Listing - [select for diffs]
Modified Tue Apr 8 22:38:43 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 441 , to selected 485

It works (kinda)...

Revision 441 - Directory Listing - [select for diffs]
Modified Tue Apr 1 16:50:14 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 438 , to selected 485

more bug fixes....

Revision 438 - Directory Listing - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (22 years, 11 months ago) by chuckv
Diff to previous 403 , to selected 485

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 403 - Directory Listing - [select for diffs]
Modified Wed Mar 26 15:37:05 2003 UTC (23 years ago) by chuckv
Diff to previous 398 , to selected 485

Fixes for Parallel thermalization

Revision 398 - Directory Listing - [select for diffs]
Modified Tue Mar 25 01:08:02 2003 UTC (23 years ago) by gezelter
Diff to previous 397 , to selected 485

moving tests to samples

Revision 397 - Directory Listing - [select for diffs]
Added Tue Mar 25 01:06:10 2003 UTC (23 years ago) by gezelter
Diff to selected 485

moved tests to samples

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