[ViewVC] Log of: OpenMD/trunk/src/brains/Thermo.cpp

Revision 1666 - (view) (annotate) - [select for diffs]
Modified Wed Dec 14 20:21:54 2011 UTC (13 years, 4 months ago) by chuckv
File length: 16039 byte(s)
Diff to previous 1638

Changed the calculation for thermal helfand moment.

Revision 1638 - (view) (annotate) - [select for diffs]
Modified Fri Sep 23 20:52:24 2011 UTC (13 years, 7 months ago) by chuckv
File length: 16169 byte(s)
Diff to previous 1604

Added support to print Thermal Helfand Moment in the stat file.

Revision 1604 - (view) (annotate) - [select for diffs]
Modified Mon Aug 8 18:53:40 2011 UTC (13 years, 8 months ago) by jmichalk
File length: 13957 byte(s)
Diff to previous 1442

This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.

Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File length: 10353 byte(s)
Diff to previous 1390

Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 10353 byte(s)
Diff to previous 1313

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
File length: 10286 byte(s)
Diff to previous 1292

General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1292 - (view) (annotate) - [select for diffs]
Modified Fri Sep 12 20:51:22 2008 UTC (16 years, 7 months ago) by chuckv
File length: 9850 byte(s)
Diff to previous 1291

fixed thermo bug

Revision 1291 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 7 months ago) by gezelter
File length: 9896 byte(s)
Diff to previous 1126

Added some logic to print out a special pair distance as a column in
the stat file.  To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file.  Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.

Revision 1126 - (view) (annotate) - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years ago) by gezelter
File length: 8031 byte(s)
Diff to previous 998

Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 7684 byte(s)
Diff to previous 963

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
File length: 7676 byte(s)
Diff to previous 945

Adding single precision capabilities to c++ side

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
File length: 7634 byte(s)
Diff to previous 833

Adding spherical boundary conditions to LD integrator

Revision 833 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 21:25:56 2005 UTC (19 years, 4 months ago) by tim
File length: 7610 byte(s)
Diff to previous 541

Long range potential return from fortran is already accumulated, it should not be accumulated again;
nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;

Revision 541 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 11 months ago) by tim
File length: 7535 byte(s)
Diff to previous 538

adding keyword printPressureTensor

Revision 538 - (view) (annotate) - [select for diffs]
Modified Thu May 19 21:31:23 2005 UTC (19 years, 11 months ago) by tim
File length: 7321 byte(s)
Diff to previous 507

NPAT is working

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 7014 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
File length: 7309 byte(s)
Diff to previous 3

merging new_design branch into OOPSE-2.0

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
File length: 9957 byte(s)
Diff to previous 2

change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
File length: 9909 byte(s)

Import of OOPSE v. 2.0

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