Change compute entropy/atom to use occasional neigh list (eb51511d) · Commits · 郑智淋 / lammps

src/USER-MISC/compute_entropy_atom.cpp

+6 −2

Original line number	Diff line number	Diff line
		@@ -141,7 +141,7 @@ void ComputeEntropyAtom::init()
		neighbor->requests[irequest]->compute = 1;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->occasional = 0;
		neighbor->requests[irequest]->occasional = 1;
		if (avg_flag) {
		// need a full neighbor list with neighbors of the ghost atoms
		neighbor->requests[irequest]->ghost = 1;
		@@ -196,6 +196,10 @@ void ComputeEntropyAtom::compute_peratom()
		}
		}

		// invoke full neighbor list (will copy or build if necessary)

		neighbor->build_one(list);

		inum = list->inum + list->gnum;
		ilist = list->ilist;
		numneigh = list->numneigh;