add pair style compatibility check to compute centroid/stress/atom (7937bec3) · Commits · 郑智淋 / lammps

src/compute_centroid_stress_atom.cpp

+5 −0

Changes for src/compute_centroid_stress_atom.cpp: 5 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -123,6 +123,11 @@ void ComputeCentroidStressAtom::init()
		if (temperature->tempbias) biasflag = BIAS;
		else biasflag = NOBIAS;
		} else biasflag = NOBIAS;

		// check if pair styles support centroid atom stress
		if (pairflag && force->pair)
		if (force->pair->cntratmstressflag & 4)
		error->all(FLERR, "Pair style does not support compute centroid/stress/atom");
		}

		/* ---------------------------------------------------------------------- */