diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 48e97fbb9a..c5f31b9d86 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -1429,11 +1429,12 @@ void Neighbor::bin_atoms() binhead[ibin] = i; } } - for (i = atom->nfirst; i >= 0; i--) { + for (i = atom->nfirst-1; i >= 0; i--) { ibin = coord2bin(x[i]); bins[i] = binhead[ibin]; binhead[ibin] = i; } + } else { for (i = nall-1; i >= 0; i--) { ibin = coord2bin(x[i]);