[Mesmer-notify] [ mesmer-Bugs-2804147 ] Exchange reaction in Benzene system causes two errors

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Bugs item #2804147, was opened at 2009-06-10 13:31
Message generated for change (Comment added) made by alvynliang
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Category: None
Group: None
Status: Open
Resolution: Accepted
Priority: 5
Private: No
Submitted By: Chi-Hsiu Liang (alvynliang)
Assigned to: Chi-Hsiu Liang (alvynliang)
Summary: Exchange reaction in Benzene system causes two errors

Initial Comment:
I have observed two bugs when I run P/T depBenzene oxidation system from Dave.  One of these is the ZPE and lowest barrier height calculation in ReactionManager.cpp for IrreversibleExchangeReaction. I will fix it asap.

The second error is in approximately Line 1204 of ReactionManager.cpp which is inside BartisWidomPhenomenologicalRates(). It seems for some reason the vector index is out of range.

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>Comment By: Chi-Hsiu Liang (alvynliang)
Date: 2009-06-10 13:36

Message:
KofEsTemp was not populated so the vector is out of range when executing
this line

sm += assymEigenVec[rxnMatrixLoc+j][nchemIdx+i] * KofEsTemp[j];

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You can respond by visiting: 
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