compute entropy/atom - Use NL with ghost atoms only with avg yes (136e247c) · Commits · 郑智淋 / lammps

src/USER-MISC/compute_entropy_atom.cpp

+9 −3

Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ ComputeEntropyAtom(LAMMPS lmp, int narg, char *arg) :
		if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom"
		" command; cutoff must be positive");

		cutoff2 = 0.;
		avg_flag = 0;
		local_flag = 0;

		@@ -137,15 +138,20 @@ void ComputeEntropyAtom::init()
		if (count > 1 && comm->me == 0)
		error->warning(FLERR,"More than one compute entropy/atom");

		// need a full neighbor list with neighbors of the ghost atoms

		// Request neighbor list
		int irequest = neighbor->request(this,instance_me);
		neighbor->requests[irequest]->pair = 0;
		neighbor->requests[irequest]->compute = 1;
		neighbor->requests[irequest]->half = 0;
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->occasional = 0;
		if (avg_flag) {
		// need a full neighbor list with neighbors of the ghost atoms
		neighbor->requests[irequest]->ghost = 1;
		} else {
		// need a full neighbor list
		neighbor->requests[irequest]->ghost = 0;
		}

		}