(12d006eb) · Commits · 郑智淋 / lammps · GitLab

src/REAX/pair_reax.cpp

+6 −4

Original line number	Diff line number	Diff line
		@@ -253,7 +253,8 @@ void PairREAX::write_reax_positions()
		FORTRAN(rsmall, RSMALL).na_local = nlocal;

		if (nlocal+nghost > ReaxParams::nat)
		error->one("reax_defs.h::NATDEF too small");
		error->one("Pair reax NATDEF setting too small, "
		"edit lib/reax/reax_defs.h");

		jx = 0;
		jy = ReaxParams::nat;
		@@ -337,7 +338,8 @@ void PairREAX::write_reax_vlist()
		jjj = i+1;
		}
		if (nvpair >= nvpairmax)
		error->one("reax_defs.h::NNEIGHMAXDEF too small");
		error->one("Pair reax NNEIGHMAXDEF setting too small, "
		"edit lib/reax/reax_defs.h");

		FORTRAN(cbkpairs, CBKPAIRS).nvl1[nvpair] = iii;
		FORTRAN(cbkpairs, CBKPAIRS).nvl2[nvpair] = jjj;