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Clarifying multi2 stencil label

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Joel Clemmer
2020-11-10 20:15:54 -07:00
parent dd1cce1da5
commit bdc21c87b2
1 changed files with 4 additions and 3 deletions
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7
src/nstencil.cpp
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@ -53,9 +53,10 @@ using namespace LAMMPS_NS;
no versions that allow ghost on (any need for it?)
for multi2:
create one stencil for each itype-jtype pairing
stencils do not generally follow the same rules for half/full or newton on/off
full stencils including all surrounding bins are always used except
for same-type stencils with newton on which uses a half stencil
the full/half stencil label refers to the same-type stencil
a half list with newton on has a half same-type stencil
a full list or half list with newton of has a full same-type stencil
cross type stencils are always full to allow small-to-large lookups
for orthogonal boxes, a half stencil includes bins to the "upper right" of central bin
for triclinic, a half stencil includes bins in the z (3D) or y (2D) plane of self and above
cutoff is not cutneighmaxsq, but max cutoff for that atom type