From 6a1d64396b0270ccc16ed41f2d4b2b3e89713aa1 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Sat, 8 May 2021 09:01:50 +0800 Subject: [PATCH] fix issue #598 --- source/lmp/pair_deepmd.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index bc22b67809..c8bc1cab6b 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -514,10 +514,10 @@ void PairDeepMD::compute(int eflag, int vflag) deep_pot_model_devi.compute_avg (tmp_avg_f_, all_force_); deep_pot_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){ deep_pot_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);