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

Revision 1035 - Directory Listing - [select for diffs]
Modified Fri Feb 6 21:37:59 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 998

Single version of energy minimization for argon is working, need to add constraint

Revision 998 - Directory Listing - [select for diffs]
Modified Thu Jan 29 23:01:17 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 994

member list fixes for rigid bodies

Revision 994 - Directory Listing - [select for diffs]
Modified Tue Jan 27 20:34:37 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 992

Added point-charge models to water.mdl file, updated ssd.bass to use
new SSD name

Revision 992 - Directory Listing - [select for diffs]
Modified Tue Jan 27 19:39:23 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 991

Longer run time to test SSD water in MPI

Revision 991 - Directory Listing - [select for diffs]
Modified Tue Jan 27 19:39:04 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 990

Longer run time to test gold in MPI

Revision 990 - Directory Listing - [select for diffs]
Modified Tue Jan 27 19:38:46 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 985

Longer run time to test argon

Revision 985 - Directory Listing - [select for diffs]
Modified Mon Jan 26 21:53:35 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 959

Changed orientation lines from unit vectors to euler angles

Revision 959 - Directory Listing - [select for diffs]
Modified Mon Jan 19 16:10:09 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 938

Fixed old bass file

Revision 938 - Directory Listing - [select for diffs]
Modified Tue Jan 13 21:22:33 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 927

Energy Minimization method

Revision 927 - Directory Listing - [select for diffs]
Modified Mon Jan 12 22:54:42 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 926

fix a bug in copying string

Revision 926 - Directory Listing - [select for diffs]
Modified Mon Jan 12 20:37:59 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 905

Dumpwriter only write out the atoms on master nodes

Revision 905 - Directory Listing - [select for diffs]
Modified Wed Jan 7 19:26:12 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 893

Fixed a bug of sending message from master node to itself in DumpWriter.cpp
and InitializeFromFile.cpp

Revision 893 - Directory Listing - [select for diffs]
Modified Mon Dec 29 19:56:39 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 882

Added third-party directory for code not written by us. Also added Mersenne Twister random number generator code. This will eventually replace sprng as the random number generator used by OOPSE.

Revision 882 - Directory Listing - [select for diffs]
Modified Wed Dec 17 20:13:33 2003 UTC (21 years, 4 months ago) by chuckv
Diff to previous 851

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 (21 years, 6 months ago) by mmeineke
Diff to previous 837

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 (21 years, 6 months ago) by tim
Diff to previous 822

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 (21 years, 6 months ago) by gezelter
Diff to previous 815

fixes for configure, sysBuild

Revision 815 - Directory Listing - [select for diffs]
Modified Thu Oct 23 19:57:37 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 801

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 (21 years, 7 months ago) by chuckv
Diff to previous 800

Fixed bug in calc_eam.

Revision 800 - Directory Listing - [select for diffs]
Modified Sat Oct 4 18:08:33 2003 UTC (21 years, 7 months ago) by chuckv
Diff to previous 773

added Au init file for eam.

Revision 773 - Directory Listing - [select for diffs]
Modified Fri Sep 19 16:01:20 2003 UTC (21 years, 7 months ago) by gezelter
Diff to previous 770

goofing off to test NPTf and NPTi

Revision 770 - Directory Listing - [select for diffs]
Modified Fri Sep 19 14:55:41 2003 UTC (21 years, 7 months ago) by gezelter
Diff to previous 748

*** empty log message ***

Revision 748 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:29:36 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 747

New Makefile for metals sample

Revision 747 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 673

Changes to autoconf / configure method of configuring OOPSE

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

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

Revision 669 - Directory Listing - [select for diffs]
Modified Thu Aug 7 00:47:33 2003 UTC (21 years, 9 months ago) by chuckv
Diff to previous 657

Bug fixes for eam...

Revision 657 - Directory Listing - [select for diffs]
Modified Wed Jul 30 21:17:01 2003 UTC (21 years, 9 months ago) by chuckv
Diff to previous 654

More bug fixes for eam.

Revision 654 - Directory Listing - [select for diffs]
Modified Fri Jul 25 20:05:26 2003 UTC (21 years, 9 months ago) by chuckv
Diff to previous 612

Added bass models for metals

Revision 612 - Directory Listing - [select for diffs]
Modified Tue Jul 15 17:11:11 2003 UTC (21 years, 9 months ago) by gezelter
Diff to previous 602

Fixing force field line

Revision 602 - Directory Listing - [select for diffs]
Modified Mon Jul 14 23:06:35 2003 UTC (21 years, 9 months ago) by gezelter
Diff to previous 533

Fixes for samples

Revision 533 - Directory Listing - [select for diffs]
Modified Tue May 13 20:47:10 2003 UTC (21 years, 11 months ago) by mmeineke
Diff to previous 530

Added bead lipid model to the sample directory

Revision 530 - Directory Listing - [select for diffs]
Modified Fri May 9 19:51:30 2003 UTC (21 years, 11 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 - [select for diffs]
Modified Wed Apr 9 16:20:13 2003 UTC (22 years 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 ago) by chuckv
Diff to previous 441

It works (kinda)...

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 438

more bug fixes....

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 403

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 (22 years, 1 month ago) by chuckv
Diff to previous 398

Fixes for Parallel thermalization

Revision 398 - Directory Listing - [select for diffs]
Modified Tue Mar 25 01:08:02 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 397

moving tests to samples

Revision 397 - Directory Listing - [select for diffs]
Added Tue Mar 25 01:06:10 2003 UTC (22 years, 1 month ago) by gezelter

moved tests to samples

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