diff --git a/source/source_base/memory.cpp b/source/source_base/memory.cpp index 7d7bd6bcc5a..dd927de6ea3 100644 --- a/source/source_base/memory.cpp +++ b/source/source_base/memory.cpp @@ -13,6 +13,9 @@ namespace ModuleBase // 1024 Byte = 1 KB // 1024 KB = 1 MB // 1024 MB = 1 GB + +const double memory_warning_threshold_mb = 20.0; + double Memory::total = 0.0; int Memory::complex_matrix_memory = 2*sizeof(double); // 16 byte int Memory::double_memory = sizeof(double); // 8 byte @@ -149,9 +152,9 @@ double Memory::record consume[find] = Memory::calculate_mem(n_in,type); - if(consume[find] > 5) + if(consume[find] > memory_warning_threshold_mb) { - print(find); + print(name[find], consume[find]); } return consume[find]; } @@ -211,9 +214,9 @@ void Memory::record { Memory::total += size_mb - consume[find]; consume[find] = size_mb; - if(consume[find] > 5) + if(consume[find] > memory_warning_threshold_mb) { - print(find); + print(name[find], consume[find]); } } } @@ -268,9 +271,9 @@ double Memory::record_gpu consume_gpu[find] = Memory::calculate_mem(n_in,type); - if(consume_gpu[find] > 5) + if(consume_gpu[find] > memory_warning_threshold_mb) { - print(find); + print(name_gpu[find], consume_gpu[find]); } return consume_gpu[find]; } @@ -330,9 +333,9 @@ void Memory::record_gpu { Memory::total_gpu += size_mb - consume_gpu[find]; consume_gpu[find] = size_mb; - if(consume_gpu[find] > 5) + if(consume_gpu[find] > memory_warning_threshold_mb) { - print(find); + print(name_gpu[find], consume_gpu[find]); } } } @@ -341,10 +344,10 @@ void Memory::record_gpu #endif -void Memory::print(const int find) +void Memory::print(const std::string& mem_name, double size_mb) { - GlobalV::ofs_running <<"\n Warning_Memory_Consuming allocated: " - <<" "<label << std::endl; return; } diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index fb0f89122d4..3b72e41903e 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -1,4 +1,5 @@ #include +#include #include "charge.h" #include "source_base/global_function.h" @@ -32,7 +33,9 @@ void Charge::init_rho(const UnitCell& ucell, const int nspin = PARAM.inp.nspin; assert(nspin>0); - std::cout << " START CHARGE : " << PARAM.inp.init_chg << std::endl; + std::string init_chg_upper = PARAM.inp.init_chg; + std::transform(init_chg_upper.begin(), init_chg_upper.end(), init_chg_upper.begin(), ::toupper); + std::cout << " START CHARGE : " << init_chg_upper << std::endl; // we need to set the omega for the charge density set_omega(&ucell.omega); diff --git a/source/source_estate/read_pseudo.cpp b/source/source_estate/read_pseudo.cpp index f62cd883036..ddd064ff73e 100644 --- a/source/source_estate/read_pseudo.cpp +++ b/source/source_estate/read_pseudo.cpp @@ -293,6 +293,7 @@ void read_cell_pseudopots(const std::string& pp_dir, std::ofstream& log, UnitCel { upf.complete_default(ucell.atoms[i].ncpp); + log << std::endl; ModuleBase::GlobalFunc::OUT(log, "Pseudopotential file", ucell.pseudo_fn[i]); ModuleBase::GlobalFunc::OUT(log, "Pseudopotential type", ucell.atoms[i].ncpp.pp_type); ModuleBase::GlobalFunc::OUT(log, "Exchange-correlation functional", ucell.atoms[i].ncpp.xc_func); diff --git a/source/source_io/module_output/print_info.cpp b/source/source_io/module_output/print_info.cpp index 398cbb49a8f..afc49757bfe 100644 --- a/source/source_io/module_output/print_info.cpp +++ b/source/source_io/module_output/print_info.cpp @@ -96,7 +96,9 @@ void print_parameters( } else { - std::cout << std::setw(16) << kv.get_nkstot(); + const int nkstot = kv.get_nkstot(); + const int nkpoints_real = (inp.nspin == 2) ? (nkstot / 2) : nkstot; + std::cout << std::setw(16) << nkpoints_real; } std::cout << std::setw(12) << GlobalV::NPROC