diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp index b7d5d930ff..a7c84c8802 100644 --- a/src/KSPACE/pair_lj_long_coul_long.cpp +++ b/src/KSPACE/pair_lj_long_coul_long.cpp @@ -820,7 +820,9 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue; r2inv = 1.0/rsq; - if ((respa_flag = (rsq>cut_in_off_sq)&&(rsq cut_in_off_sq)) { register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff; frespa = rsw*rsw*(3.0-2.0*rsw); } @@ -900,7 +902,7 @@ void PairLJLongCoulLong::compute_outer(int eflag, int vflag) else force_lj = respa_lj = evdwl = 0.0; fpair = (force_coul+force_lj)*r2inv; - frespa = fpair-(respa_coul+respa_lj)*r2inv; + frespa = respa_flag == 0 ? fpair : fpair-(respa_coul+respa_lj)*r2inv; if (newton_pair || j < nlocal) { register double *fj = f0+(j+(j<<1)), f;