diff --git a/src/EXTRA-PAIR/pair_lj_cubic.cpp b/src/EXTRA-PAIR/pair_lj_cubic.cpp index b9dc3ea94e..6fcd903c5c 100644 --- a/src/EXTRA-PAIR/pair_lj_cubic.cpp +++ b/src/EXTRA-PAIR/pair_lj_cubic.cpp @@ -102,7 +102,6 @@ void PairLJCubic::compute(int eflag, int vflag) delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; jtype = type[j]; - if (rsq < cutsq[itype][jtype]) { r2inv = 1.0/rsq; if (rsq <= cut_inner_sq[itype][jtype]) { @@ -241,6 +240,8 @@ double PairLJCubic::init_one(int i, int j) lj2[j][i] = lj2[i][j]; lj3[j][i] = lj3[i][j]; lj4[j][i] = lj4[i][j]; + epsilon[j][i] = epsilon[i][j]; + sigma[j][i] = sigma[i][j]; return cut[i][j]; }