diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 9d6ebad46d..57abbeeb28 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -151,7 +151,7 @@ void PairSNAP::compute(int eflag, int vflag) snaptr->inside[ninside] = j; snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; - snaptr->element[ninside] = jelem; + if (chemflag) snaptr->element[ninside] = jelem; ninside++; } } @@ -328,7 +328,7 @@ void PairSNAP::compute_bispectrum() snaptr->inside[ninside] = j; snaptr->wj[ninside] = wjelem[jelem]; snaptr->rcutij[ninside] = (radi + radelem[jelem])*rcutfac; - snaptr->element[ninside] = jelem; + if (chemflag) snaptr->element[ninside] = jelem; ninside++; } }