Merge pull request #1701 from athomps/neigh_check_distance_box (043606d3) · Commits · 郑智淋 / lammps

src/neighbor.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -1941,6 +1941,7 @@ int Neighbor::decide()
		conservative shrink procedure:
		compute distance each of 8 corners of box has moved since last reneighbor
		reduce skin distance by sum of 2 largest of the 8 values
		if reduced skin distance is negative, set to zero
		new trigger = 1/2 of reduced skin distance
		for orthogonal box, only need 2 lo/hi corners
		for triclinic, need all 8 corners since deformations can displace all 8
		@@ -1962,6 +1963,7 @@ int Neighbor::check_distance()
		delz = bboxhi[2] - boxhi_hold[2];
		delta2 = sqrt(delxdelx + delydely + delz*delz);
		delta = 0.5 * (skin - (delta1+delta2));
		if (delta < 0.0) delta = 0.0;
		deltasq = delta*delta;
		} else {
		domain->box_corners();
		@@ -1975,6 +1977,7 @@ int Neighbor::check_distance()
		else if (delta > delta2) delta2 = delta;
		}
		delta = 0.5 * (skin - (delta1+delta2));
		if (delta < 0.0) delta = 0.0;
		deltasq = delta*delta;
		}
		} else deltasq = triggersq;