stop with error message when computing per-atom stress for reax/c/omp (cb27d03c) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_reaxc_omp.cpp

+4 −0

Original line number	Diff line number	Diff line
		@@ -196,6 +196,10 @@ void PairReaxCOMP::compute(int eflag, int vflag)
		if (vflag_global) control->virial = 1;
		else control->virial = 0;

		if (vflag_atom)
		error->all(FLERR,"Pair style reax/c/omp does not support "
		"computing per-atom stress");

		system->n = atom->nlocal; // my atoms
		system->N = atom->nlocal + atom->nghost; // mine + ghosts
		system->bigN = static_cast<int> (atom->natoms); // all atoms in the system