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

Revision 1679 - (view) (annotate) - [select for diffs]
Modified Thu Feb 23 20:28:56 2012 UTC (13 years, 3 months ago) by chuckv
File length: 18305 byte(s)
Diff to previous 1675

Changed sign of force in stress tensor J_v calculation.

Revision 1675 - (view) (annotate) - [select for diffs]
Modified Thu Feb 16 17:17:24 2012 UTC (13 years, 3 months ago) by chuckv
File length: 18309 byte(s)
Diff to previous 1672

Updated version of Gianluca's stat2thcond.

Revision 1672 - (view) (annotate) - [select for diffs]
Modified Mon Jan 30 21:47:39 2012 UTC (13 years, 3 months ago) by chuckv
File length: 18071 byte(s)
Diff to previous 1671

Update for energy units conversion.

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Modified Mon Jan 30 21:31:09 2012 UTC (13 years, 3 months ago) by chuckv
File length: 17877 byte(s)
Diff to previous 1670

Adding support for atomic heat flux. Is broken w/ group based cuttoffs.
Units need to be corrected and their may be a sign error in Jv.

Revision 1670 - (view) (annotate) - [select for diffs]
Modified Fri Jan 27 19:07:19 2012 UTC (13 years, 4 months ago) by chuckv
File length: 16040 byte(s)
Diff to previous 1667

Adding experimental branch for calculation of the heatflux based on old version of OpenMD.
This will need to be ported to the development branch later.

Revision 1667 - (view) (annotate) - [select for diffs]
Modified Wed Dec 14 20:24:39 2011 UTC (13 years, 5 months ago) by chuckv
Original Path: trunk/src/brains/Thermo.cpp
File length: 16040 byte(s)
Diff to previous 1666

Fixed typo in thermo.

Revision 1666 - (view) (annotate) - [select for diffs]
Modified Wed Dec 14 20:21:54 2011 UTC (13 years, 5 months ago) by chuckv
Original Path: trunk/src/brains/Thermo.cpp
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, 8 months ago) by chuckv
Original Path: trunk/src/brains/Thermo.cpp
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, 9 months ago) by jmichalk
Original Path: trunk/src/brains/Thermo.cpp
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 (15 years ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 6 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 7 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 8 months ago) by chuckv
Original Path: trunk/src/brains/Thermo.cpp
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, 8 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 1 month ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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
Original Path: trunk/src/brains/Thermo.cpp
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 (19 years ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
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, 1 month ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 5 months ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
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 (20 years ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
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 (20 years ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
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, 1 month ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 4 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
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, 8 months ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
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, 8 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
File length: 9909 byte(s)

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