cutoff calculation inherited from but only required for AIREBO. up to 2x speedup
This commit is contained in:
@ -259,29 +259,8 @@ double PairREBOMoS::init_one(int i, int j)
|
|||||||
|
|
||||||
cut3rebo = 3.0 * rcmax[0][0];
|
cut3rebo = 3.0 * rcmax[0][0];
|
||||||
|
|
||||||
// cutljrebosq = furthest distance from an owned atom a ghost atom can be
|
|
||||||
// to need its REBO neighs computed
|
|
||||||
// interaction = M-K-I-J-L-N with I = owned and J = ghost
|
|
||||||
// this insures N is in the REBO neigh list of L
|
|
||||||
// since I-J < rcLJmax and J-L < rmax
|
|
||||||
|
|
||||||
double cutljrebo = rcLJmax[0][0] + rcmax[0][0];
|
|
||||||
cutljrebosq = cutljrebo * cutljrebo;
|
|
||||||
|
|
||||||
// cutmax = furthest distance from an owned atom
|
|
||||||
// at which another atom will feel force, i.e. the ghost cutoff
|
|
||||||
// for REBO term in potential:
|
|
||||||
// interaction = M-K-I-J-L-N with I = owned and J = ghost
|
|
||||||
// I to N is max distance = 3 REBO distances
|
|
||||||
// for LJ term in potential:
|
|
||||||
// short interaction = M-K-I-J-L-N with I = owned, J = ghost, I-J < rcLJmax
|
|
||||||
// rcLJmax + 2*rcmax, since I-J < rcLJmax and J-L,L-N = REBO distances
|
|
||||||
// long interaction = I-J with I = owned and J = ghost
|
|
||||||
// cutlj*sigma, since I-J < LJ cutoff
|
|
||||||
// cutghost = REBO cutoff used in REBO_neigh() for neighbors of ghosts
|
// cutghost = REBO cutoff used in REBO_neigh() for neighbors of ghosts
|
||||||
|
|
||||||
double cutmax = MAX(cut3rebo,rcLJmax[0][0] + 2.0*rcmax[0][0]);
|
|
||||||
|
|
||||||
cutghost[i][j] = rcmax[ii][jj];
|
cutghost[i][j] = rcmax[ii][jj];
|
||||||
lj1[ii][jj] = 48.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
|
lj1[ii][jj] = 48.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
|
||||||
lj2[ii][jj] = 24.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
|
lj2[ii][jj] = 24.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
|
||||||
@ -294,7 +273,7 @@ double PairREBOMoS::init_one(int i, int j)
|
|||||||
lj3[jj][ii] = lj3[ii][jj];
|
lj3[jj][ii] = lj3[ii][jj];
|
||||||
lj4[jj][ii] = lj4[ii][jj];
|
lj4[jj][ii] = lj4[ii][jj];
|
||||||
|
|
||||||
return cutmax;
|
return cut3rebo;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
|
|||||||
Reference in New Issue
Block a user