diff --git a/src/neigh_derive.cpp b/src/neigh_derive.cpp index 343dc1dc6e..dbf5fe258a 100644 --- a/src/neigh_derive.cpp +++ b/src/neigh_derive.cpp @@ -334,6 +334,7 @@ void Neighbor::skip_from_respa(NeighList *list) int **ijskip = list->ijskip; NeighList *listinner = list->listinner; + int *ilist_inner = listinner->ilist; int *numneigh_inner = listinner->numneigh; int **firstneigh_inner = listinner->firstneigh; MyPage *ipage_inner = listinner->ipage; @@ -348,6 +349,7 @@ void Neighbor::skip_from_respa(NeighList *list) int respamiddle = list->respamiddle; if (respamiddle) { listmiddle = list->listmiddle; + ilist_middle = listmiddle->ilist; numneigh_middle = listmiddle->numneigh; firstneigh_middle = listmiddle->firstneigh; ipage_middle = listmiddle->ipage; @@ -422,6 +424,7 @@ void Neighbor::skip_from_respa(NeighList *list) if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + ilist_inner[inum] = i; firstneigh_inner[i] = neighptr_inner; numneigh_inner[i] = n_inner; ipage_inner->vgot(n); @@ -429,6 +432,7 @@ void Neighbor::skip_from_respa(NeighList *list) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); if (respamiddle) { + ilist_middle[inum] = i; firstneigh_middle[i] = neighptr_middle; numneigh_middle[i] = n_middle; ipage_middle->vgot(n); diff --git a/src/neighbor.cpp b/src/neighbor.cpp index b9ecb4c471..d7ee373a57 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -327,6 +327,7 @@ void Neighbor::init() cut_inner_sq = (cut_respa[1] + skin) * (cut_respa[1] + skin); cut_middle_sq = (cut_respa[3] + skin) * (cut_respa[3] + skin); cut_middle_inside_sq = (cut_respa[0] - skin) * (cut_respa[0] - skin); + if (cut_respa[0]-skin < 0) cut_middle_inside_sq = 0.0; } // ------------------------------------------------------------------