diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp index 2112c12ac7..0355ce6296 100644 --- a/source/lmp/pair_deepmd.cpp +++ b/source/lmp/pair_deepmd.cpp @@ -23,7 +23,7 @@ #include "neighbor.h" #include "output.h" #include "update.h" -#include +// #include #if LAMMPS_VERSION_NUMBER >= 20210831 // in lammps #2902, fix_ttm members turns from private to protected #define USE_TTM 1 @@ -979,10 +979,10 @@ void PairDeepMD::settings(int narg, char **arg) { auto content = get_file_content(arg[0]); deep_pot.init(arg[0], node_rank, content); } catch (const std::exception &e) { - // error->one(FLERR, e.what()); - std::cerr << "Standard exception caught: " << e.what() << std::endl; - // 打印堆栈跟踪信息 - std::cerr << "Stack trace:\n" << boost::stacktrace::stacktrace() << std::endl; + error->one(FLERR, e.what()); + // std::cerr << "Standard exception caught: " << e.what() << std::endl; + // // 打印堆栈跟踪信息 + // std::cerr << "Stack trace:\n" << boost::stacktrace::stacktrace() << std::endl; } cutoff = deep_pot.cutoff() * dist_unit_cvt_factor; numb_types = deep_pot.numb_types();