From f05376832c28ac7654a312cdb38a7ae15a31f275 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 1 Sep 2023 15:56:32 -0400 Subject: [PATCH 1/2] lmp: add the header for atomic model deviation Previously, the header line does not have columns for atomic model deviation. Signed-off-by: Jinzhe Zeng --- source/lmp/pair_deepmd.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index f0e0f23096..e3037e7dcd 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -1039,7 +1039,12 @@ void PairDeepMD::settings(int narg, char **arg) { fp << "#" << setw(12 - 1) << "step" << 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; + << setw(18 + 1) << "avg_devi_f"; + if (out_each) { + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; + } + fp << endl; } else { fp.open(out_file, std::ofstream::out | std::ofstream::app); fp << scientific; From 23f63710dba86a89ef10686ef410a56fcea17584 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 1 Sep 2023 19:57:04 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/lmp/pair_deepmd.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index e3037e7dcd..22999c6225 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -1041,8 +1041,8 @@ void PairDeepMD::settings(int narg, char **arg) { << setw(18 + 1) << "max_devi_f" << setw(18 + 1) << "min_devi_f" << setw(18 + 1) << "avg_devi_f"; if (out_each) { - // at this time, we don't know how many atoms - fp << setw(18 + 1) << "atm_devi_f(N)"; + // at this time, we don't know how many atoms + fp << setw(18 + 1) << "atm_devi_f(N)"; } fp << endl; } else {