diff --git a/source/lmp/pair_nnp.cpp b/source/lmp/pair_nnp.cpp index ba3dcd3286..5a78caf40c 100644 --- a/source/lmp/pair_nnp.cpp +++ b/source/lmp/pair_nnp.cpp @@ -481,10 +481,10 @@ void PairNNP::compute(int eflag, int vflag) nnp_inter_model_devi.compute_avg (tmp_avg_f_, all_force_); nnp_inter_model_devi.compute_std_f (std_f_, tmp_avg_f_, all_force_); std_f.resize(std_f_.size()); - for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd]; if (out_rel == 1){ nnp_inter_model_devi.compute_relative_std_f (std_f_, tmp_avg_f_, eps); } + for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd]; #endif double min = numeric_limits::max(), max = 0, avg = 0; ana_st(max, min, avg, std_f, nlocal);