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Commit 816b803

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Han Wangnjzjz
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fix issue #598
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source/lmp/pair_nnp.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -482,10 +482,10 @@ void PairNNP::compute(int eflag, int vflag)
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nnp_inter_model_devi.compute_avg (tmp_avg_f_, all_force_);
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nnp_inter_model_devi.compute_std_f (std_f_, tmp_avg_f_, all_force_);
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std_f.resize(std_f_.size());
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for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];
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if (out_rel == 1){
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nnp_inter_model_devi.compute_relative_std_f (std_f_, tmp_avg_f_, eps);
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}
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for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];
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#endif
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double min = numeric_limits<double>::max(), max = 0, avg = 0;
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ana_st(max, min, avg, std_f, nlocal);

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