[ViewVC] Log of: OpenMD/trunk/src/restraints/ThermoIntegrationForceManager.cpp

Revision 1969 - (view) (annotate) - [select for diffs]
Modified Wed Feb 26 14:14:50 2014 UTC (11 years, 2 months ago) by gezelter
File length: 5959 byte(s)
Diff to previous 1938 , to selected 1029

Fixes to deal with deprecation of MPI C++ bindings.  We've reverted back to the
C calls.

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Modified Thu Oct 31 15:32:17 2013 UTC (11 years, 6 months ago) by gezelter
File length: 5979 byte(s)
Diff to previous 1879 , to selected 1029

Some MPI include re-ordering to work with the Intel MPI implementation.

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Modified Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File length: 5980 byte(s)
Diff to previous 1782 , to selected 1029

MERGE OpenMD development 1783:1878 into trunk

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Modified Wed Aug 22 02:28:28 2012 UTC (12 years, 8 months ago) by gezelter
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Diff to previous 1464 , to selected 1029

MERGE OpenMD development branch 1465:1781 into trunk

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Modified Fri Jul 9 19:29:05 2010 UTC (14 years, 9 months ago) by gezelter
File length: 6170 byte(s)
Diff to previous 1442 , to selected 1029

removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers

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: 6280 byte(s)
Diff to previous 1390 , to selected 1029

Adding property set to svn entries

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Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 6280 byte(s)
Diff to previous 1360 , to selected 1029

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

Revision 1360 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
File length: 6236 byte(s)
Diff to previous 1029

Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator

Revision 1029 - (view) (annotate) - [selected]
Modified Thu Aug 31 22:34:49 2006 UTC (18 years, 8 months ago) by chrisfen
File length: 7292 byte(s)
Diff to previous 1028

fixes to zang writing

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Modified Thu Aug 31 20:12:12 2006 UTC (18 years, 8 months ago) by chrisfen
File length: 7274 byte(s)
Diff to previous 998 , to selected 1029

converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

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: 5843 byte(s)
Diff to previous 993 , to selected 1029

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

Revision 993 - (view) (annotate) - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 5826 byte(s)
Diff to previous 990 , to selected 1029

MPI thermodynamic integration works now.

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Modified Mon Jun 19 01:36:06 2006 UTC (18 years, 10 months ago) by chrisfen
File length: 6057 byte(s)
Diff to previous 665 , to selected 1029

fixes for mpi thermodynamic integration, close to fully working...

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Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
File length: 5824 byte(s)
Diff to previous 507 , to selected 1029

rewrite Globals

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File length: 5760 byte(s)
Diff to previous 437 , to selected 1029

xemacs has been drafted to perform our indentation services

Revision 437 - (view) (annotate) - [select for diffs]
Modified Sat Mar 12 19:05:16 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5885 byte(s)
Diff to previous 431 , to selected 1029

added some samples

Revision 431 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 00:43:19 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5989 byte(s)
Diff to previous 423 , to selected 1029

fixed a bug in MPI restraints

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 19:11:02 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5885 byte(s)
Diff to previous 420 , to selected 1029

Oops...  MPI now builds...

Revision 420 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:27:16 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5735 byte(s)
Diff to previous 419 , to selected 1029

fixes to restraints

Revision 419 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 16:15:13 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5748 byte(s)
Diff to previous 417 , to selected 1029

fixing restraints

Revision 417 - (view) (annotate) - [select for diffs]
Added Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
File length: 5697 byte(s)
Diff to selected 1029

First commit of the new restraints code

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