Unverified Commit 08455b9c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #1267 from evoyiatzis/patch-1 

add "mixing rule" check for inconsistent lambda in init_one() method of lj/cut/soft
parents dd028e90 99ace5b4

src/USER-FEP/pair_lj_cut_soft.cpp

+3 −0
Original line number Diff line number Diff line
@@ -566,6 +566,9 @@ double PairLJCutSoft::init_one(int i, int j) 
    epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],

                               sigma[i][i],sigma[j][j]);

    sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);

    if (lambda[i][i] != lambda[j][j])

      error->all(FLERR,"Pair lj/cut/soft different lambda values in mix");

    lambda[i][j] = lambda[i][i];

    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);

  }

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