[ViewVC] Log of: OpenMD/trunk/src/integrators/RNEMD.cpp

Revision 1697 - (view) (annotate) - [select for diffs]
Modified Fri Mar 16 21:17:36 2012 UTC (13 years, 1 month ago) by skuang
File length: 49483 byte(s)
Diff to previous 1561 , to selected 1350

vss-rnemd

Revision 1561 - (view) (annotate) - [select for diffs]
Modified Wed May 11 19:04:40 2011 UTC (13 years, 11 months ago) by gezelter
File length: 36085 byte(s)
Diff to previous 1560 , to selected 1350

replaced debugging statements with calls to simError()
code reformatting for readability

Revision 1560 - (view) (annotate) - [select for diffs]
Modified Wed May 11 17:55:32 2011 UTC (13 years, 11 months ago) by skuang
File length: 35177 byte(s)
Diff to previous 1442 , to selected 1350

option binShift enables bin division shifts Lz/2N
option output3DTemp enables x,y,z dimensional temperature recording
disables angular momentum exchange for swapping algorithm
fixed a bug for swapping MPI code

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: 33254 byte(s)
Diff to previous 1396 , to selected 1350

Adding property set to svn entries

Revision 1396 - (view) (annotate) - [select for diffs]
Modified Sat Dec 5 02:57:05 2009 UTC (15 years, 4 months ago) by gezelter
File length: 33254 byte(s)
Diff to previous 1390 , to selected 1350

Merging changes skipped in working copies of OOPSE into the OpenMD
tree, fixing make install

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: 32066 byte(s)
Diff to previous 1368 , to selected 1350

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

Revision 1368 - (view) (annotate) - [select for diffs]
Modified Mon Oct 19 13:39:04 2009 UTC (15 years, 6 months ago) by skuang
File length: 31972 byte(s)
Diff to previous 1350

added RNEMD scaling

Revision 1350 - (view) (annotate) - [selected]
Modified Thu May 21 18:56:45 2009 UTC (15 years, 11 months ago) by gezelter
File length: 17543 byte(s)
Diff to previous 1341

Parallel version of RNEMD

Revision 1341 - (view) (annotate) - [select for diffs]
Modified Fri May 8 19:47:05 2009 UTC (15 years, 11 months ago) by skuang
File length: 12122 byte(s)
Diff to previous 1339 , to selected 1350

Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects

Revision 1339 - (view) (annotate) - [select for diffs]
Modified Thu Apr 23 18:31:05 2009 UTC (16 years ago) by gezelter
File length: 12603 byte(s)
Diff to previous 1338 , to selected 1350

bug fix in DLM, added temperature profiles and uniform bins to RNEMD

Revision 1338 - (view) (annotate) - [select for diffs]
Modified Thu Apr 23 18:22:30 2009 UTC (16 years ago) by skuang
File length: 12175 byte(s)
Diff to previous 1334 , to selected 1350

Added a getStatus routine to check the temperatures

Revision 1334 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 19:55:37 2009 UTC (16 years, 1 month ago) by gezelter
File length: 7723 byte(s)
Diff to previous 1333 , to selected 1350

Bug fix

Revision 1333 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 18:11:59 2009 UTC (16 years, 1 month ago) by gezelter
File length: 7640 byte(s)
Diff to previous 1332 , to selected 1350

Debugging, but still unstable

Revision 1332 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 17:25:59 2009 UTC (16 years, 1 month ago) by gezelter
File length: 7407 byte(s)
Diff to previous 1331 , to selected 1350

fixed some bugs, added some logic to sort stuntdoubles

Revision 1331 - (view) (annotate) - [select for diffs]
Modified Thu Apr 2 16:04:52 2009 UTC (16 years, 1 month ago) by gezelter
File length: 4770 byte(s)
Diff to previous 1330 , to selected 1350

Adding options to RNEMD for selecting particular StuntDoubles

Revision 1330 - (view) (annotate) - [select for diffs]
Modified Thu Mar 19 21:03:36 2009 UTC (16 years, 1 month ago) by skuang
File length: 3879 byte(s)
Diff to previous 1329 , to selected 1350

Added handlers to Integrator to call RNEMD at the right times.  Added initialization
to RNEMD to make sure values from the MD file are available.

Revision 1329 - (view) (annotate) - [select for diffs]
Added Sat Mar 14 01:23:53 2009 UTC (16 years, 1 month ago) by gezelter
File length: 3092 byte(s)
Diff to selected 1350

Adding RNEMD

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