Error fixed. Epsilon and sigma must also be symmetric
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@ -102,7 +102,6 @@ void PairLJCubic::compute(int eflag, int vflag)
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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if (rsq <= cut_inner_sq[itype][jtype]) {
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@ -241,6 +240,8 @@ double PairLJCubic::init_one(int i, int j)
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lj2[j][i] = lj2[i][j];
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lj3[j][i] = lj3[i][j];
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lj4[j][i] = lj4[i][j];
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epsilon[j][i] = epsilon[i][j];
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sigma[j][i] = sigma[i][j];
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return cut[i][j];
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}
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