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cutoff calculation inherited from but only required for AIREBO. up to 2x speedup

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Axel Kohlmeyer 2024-02-22 13:33:04 -05:00
parent bed84841ad
commit 36fa601fe0
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1 changed files with 1 additions and 22 deletions
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23
src/MANYBODY/pair_rebomos.cpp
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@ -259,29 +259,8 @@ double PairREBOMoS::init_one(int i, int j)
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
double cutmax = MAX(cut3rebo,rcLJmax[0][0] + 2.0*rcmax[0][0]);
cutghost[i][j] = rcmax[ii][jj];
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);
@ -294,7 +273,7 @@ double PairREBOMoS::init_one(int i, int j)
lj3[jj][ii] = lj3[ii][jj];
lj4[jj][ii] = lj4[ii][jj];
return cutmax;
return cut3rebo;
}
/* ----------------------------------------------------------------------