diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index f86ba3b035..d6348bafa7 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j) pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0)); sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + did_mix = true; } lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0); diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index c78d9a99e3..6b5ffe9e65 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j) sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]); cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]); + did_mix = true; } double cut = MAX(cut_lj[i][j], cut_coul[i][j]); diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 03b1378920..839586abcf 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j) pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0)); sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]); + did_mix = true; } double cut = MAX(cut_lj[i][j], cut_coul); diff --git a/src/pair.cpp b/src/pair.cpp index 81f231bb31..c5aed7ee65 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -290,8 +290,13 @@ void Pair::init() if (!manybody_flag && (comm->me == 0)) { const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2; - utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", - mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); + // CLASS2 always applies sixthpower mixing to epsilon/sigma + if (utils::strmatch(force->pair_style,"^lj/class2")) + utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n", + mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]); + else + utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", + mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); } }