[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 1341

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 1341

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 1341

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 1341

Adding property set to svn entries

Revision 1396 - (view) (annotate) - [select for diffs]
Modified Sat Dec 5 02:57:05 2009 UTC (15 years, 5 months ago) by gezelter
File length: 33254 byte(s)
Diff to previous 1390 , to selected 1341

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 1341

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 , to selected 1341

added RNEMD scaling

Revision 1350 - (view) (annotate) - [select for diffs]
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) - [selected]
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

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 1341

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 1341

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 1341

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 1341

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 1341

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 1341

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 1341

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 1341

Adding RNEMD

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