From bb77e01d1d82d9bc6d3b8812409cab735ad6d3c1 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Tue, 11 May 2021 11:54:09 +0800 Subject: [PATCH] print the virial model deviations in the place of zeros --- source/lmp/pair_deepmd.cpp | 20 +++++++------------- 1 file changed, 7 insertions(+), 13 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index c8bc1cab6b..1cfa2aba3c 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -598,15 +598,12 @@ void PairDeepMD::compute(int eflag, int vflag) // double std_e_1 = 0; // deep_pot_model_devi.compute_std(std_e_1, avg_e, sum_e); fp << setw(12) << update->ntimestep - << " " << setw(18) << 0. - << " " << setw(18) << 0. - << " " << setw(18) << 0. - << " " << setw(18) << all_f_max - << " " << setw(18) << all_f_min - << " " << setw(18) << all_f_avg << " " << setw(18) << all_v_max << " " << setw(18) << all_v_min - << " " << setw(18) << all_v_avg; + << " " << setw(18) << all_v_avg + << " " << setw(18) << all_f_max + << " " << setw(18) << all_f_min + << " " << setw(18) << all_f_avg; // << " " << setw(18) << avg_e // << " " << setw(18) << std_e_1 / all_nlocal if (out_each == 1){ @@ -843,15 +840,12 @@ void PairDeepMD::settings(int narg, char **arg) fp << scientific; fp << "#" << setw(12-1) << "step" - << setw(18+1) << "zeros" - << setw(18+1) << "zeros" - << setw(18+1) << "zeros" - << setw(18+1) << "max_devi_f" - << setw(18+1) << "min_devi_f" - << setw(18+1) << "avg_devi_f" << setw(18+1) << "max_devi_v" << setw(18+1) << "min_devi_v" << setw(18+1) << "avg_devi_v" + << setw(18+1) << "max_devi_f" + << setw(18+1) << "min_devi_f" + << setw(18+1) << "avg_devi_f" << endl; } string pre = " ";