|May 8, 2009, 19:33||
bugs in moleculeDynamics model?
there seems two bugs in the following two files
(1)file : moleculeCloudBuildDirectInteractionList.H: line 13
if face f is a boundary face, it hasn't a neighbour face and the operation of mesh_.faceNeighbour()[f] will exceed the array bound.
A possible solution is moving this line of code to line 40 in that file.
(2) file: pairPotential.C : line 148 and line 111
In function of forceLookup, if r=rCut, k=N-1;
and energyLookup[k+1] or will exceed the array bound.
It seems that the size of lookupTable definition is wrong.
In line pairPotential.C:82
label N = label((rCut_ - rMin_)/dr_) + 1;
should be changed to
label N = label((rCut_ - rMin_)/dr_) + 2;
|May 18, 2009, 09:00||
Join Date: Mar 2009
Posts: 8Rep Power: 8
Thanks for spotting these. Both fixes have been made in 1.5.x.
1) Correct, I've moved the the neighbour cell label declaration within
as you suggest.
2) This has been fixed in pairPotentialList.C by making the cut-off radius test
if (rIJMagSqr < rCutSqr(a, b))
if (rIJMagSqr <= rCutSqr(a, b))
so it is not possible for r=rCut when the potential is evaluated. This is now in line with what's in the MD books by Allen & Tildesley and Rapaport who use U(r) = 0 when r >= rCut.
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