diff --git a/src/REAX/pair_reax.cpp b/src/REAX/pair_reax.cpp index 5191d35f9c..c4d1f2b2e4 100644 --- a/src/REAX/pair_reax.cpp +++ b/src/REAX/pair_reax.cpp @@ -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; @@ -336,9 +337,10 @@ void PairREAX::write_reax_vlist() iii = j+1; jjj = i+1; } - if (nvpair >= nvpairmax) - error->one("reax_defs.h::NNEIGHMAXDEF too small"); - + if (nvpair >= nvpairmax) + 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; FORTRAN(cbknvlbo, CBKNVLBO).nvlbo[nvpair] = 0;