avoid segfaults if fewer than 10 atoms or bounding box length is zero (0c89b517) · Commits · 郑智淋 / lammps

src/reset_atom_ids.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -318,6 +318,15 @@ void ResetIDs::sort()

		if (dim == 2) mylo[2] = myhi[2] = 0.0;

		// must ensure that bounding box volume is > 0.0

		for (int i = 0; i < 3; ++i) {
		if (mylo[i] == myhi[i]) {
		mylo[i] -= 0.5;
		myhi[i] += 0.5;
		}
		}

		MPI_Allreduce(mylo,bboxlo,3,MPI_DOUBLE,MPI_MIN,world);
		MPI_Allreduce(myhi,bboxhi,3,MPI_DOUBLE,MPI_MAX,world);

		@@ -332,7 +341,8 @@ void ResetIDs::sort()
		// binsize = edge length of a cubic bin
		// nbin xyz = bin count in each dimension

		bigint nbin_estimate = atom->natoms / PERBIN;
		bigint nbin_estimate = atom->natoms / PERBIN + 1;

		double vol;
		if (dim == 2) vol = (bboxhi[0]-bboxlo[0]) * (bboxhi[1]-bboxlo[1]);
		else vol = (bboxhi[0]-bboxlo[0]) * (bboxhi[1]-bboxlo[1]) * (bboxhi[2]-bboxlo[2]);