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correct pair coeff mixing diagnostic for CLASS2 pair styles

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This commit is contained in:
Axel Kohlmeyer
2022-08-28 04:29:17 -04:00
parent be844dd9b7
commit 4bcd43ff90
4 changed files with 10 additions and 2 deletions
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9
src/pair.cpp
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@ -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]);
}
}