diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index 16c332e3a50749b79a5c7d7322416e96d700e413..2e59b11aea4f7b4e41e0dc098cf167709aa4fc97 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -306,12 +306,6 @@ void CreateBonds::many() nadd_bonds,atom->nbonds); } } - - // trigger clearing the list of available neighbor list requests - // and a full rebuild of them during the next run setup - // otherwise the request from this command may linger around - - neighbor->init(); } /* ---------------------------------------------------------------------- */ @@ -344,7 +338,7 @@ void CreateBonds::single_bond() bond_atom[m][num_bond[m]] = batom2; num_bond[m]++; } - ++atom->nbonds; + atom->nbonds++; if (force->newton_bond) return; @@ -392,7 +386,7 @@ void CreateBonds::single_angle() angle_atom3[m][num_angle[m]] = aatom3; num_angle[m]++; } - ++atom->nangles; + atom->nangles++; if (force->newton_bond) return; @@ -456,7 +450,7 @@ void CreateBonds::single_dihedral() dihedral_atom4[m][num_dihedral[m]] = datom4; num_dihedral[m]++; } - ++atom->ndihedrals; + atom->ndihedrals++; if (force->newton_bond) return; diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index cbce351ea8bcfcd8abedadbe59a7cc3eb5b0af49..489c5bf5d5f4ce5837d42ee64d8fcd04be3103f3 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -407,12 +407,6 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) break; } } - - // trigger clearing the list of available neighbor list requests - // and a full rebuild of them during the next run setup - // otherwise the request from this command may linger around - - neighbor->init(); } /* ---------------------------------------------------------------------- diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 6325eec56683e892b5384f20ed2d9610dfdb19fa..3f27f4b3969f4277925a6a07f2457696dae70b27 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -36,7 +36,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp) half = 1; full = 0; - + // attribute flags, mutiple can be set to 1 // default is every reneighboring, not occasional // default is use newton_pair setting in force @@ -69,7 +69,7 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp) cutoff = 0.0; // skip info, default is no skipping - + skip = 0; iskip = NULL; ijskip = NULL; @@ -123,7 +123,7 @@ int NeighRequest::identical(NeighRequest *other) // only compare settings made by requestors // not settings made later by Neighbor class - + if (pair != other->pair) same = 0; if (fix != other->fix) same = 0; if (compute != other->compute) same = 0; @@ -152,7 +152,8 @@ int NeighRequest::identical(NeighRequest *other) if (cutoff != other->cutoff) same = 0; if (skip != other->skip) same = 0; - if (skip) same = same_skip(other); + if (same && skip && other->skip) same = same_skip(other); + if (skip && other->skip) same = same_skip(other); return same; }