Add number of threads output in stdout (#5281)

* leave a space for use GlobalV::THREAD_PRE_PROC

* use extern omp_number var

* remove redundant ';'

* bug fix and print modification

* using GlobalV::NTHREADS_PER_PROC

- avoiding usage of extern `omp_number` in *parallel_global.cpp*
- add error message for bad OMP setting

* change nthreads variables to PARAM.globalv.nthread_per_proc

* [pre-commit.ci lite] apply automatic fixes

* Update parallel_global.cpp

fix removal of #include ”parallel_global.h“

* change usage of nthreads to extern omp_number in parallel_global.h

temporally change it to check error in CI

* Use WARNING_QUIT instead of exit(1)

* usage and init of PARAM.globalv.nthread_per_proc

* Update CMakeLists.txt

* Update CMakeLists.txt

* fall back WARNING_QUIT to exit(1) with error message

* change function name to involve omp info

* remove redundant binary

* remove space

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: QuantumMisaka

source/main.cpp

@@ -27,13 +27,14 @@ int main(int argc, char** argv)
     */
     int nproc = 1;
     int my_rank = 0;
-    Parallel_Global::read_mpi_parameters(argc, argv, nproc, my_rank);
+    int nthread_per_proc = 1;
+    Parallel_Global::read_pal_param(argc, argv, nproc, nthread_per_proc, my_rank);
 #ifdef _OPENMP
     // ref: https://www.fftw.org/fftw3_doc/Usage-of-Multi_002dthreaded-FFTW.html
     fftw_init_threads();
     fftw_plan_with_nthreads(omp_get_max_threads());
 #endif
-    PARAM.set_rank_nproc(my_rank, nproc);
+    PARAM.set_pal_param(my_rank, nproc, nthread_per_proc);
 
     /*
     main program for doing electronic structure calculations.

source/module_base/parallel_global.cpp

@@ -14,6 +14,8 @@
 #include "module_base/global_function.h"
 #include "module_base/parallel_common.h"
 #include "module_base/parallel_reduce.h"
+#include "module_parameter/parameter.h"
+// #include "module_base/tool_quit.h"
 #include "version.h"
 
 #include <iostream>
@@ -85,7 +87,12 @@ void Parallel_Global::split_grid_world(const int diag_np, const int& nproc, cons
     return;
 }
 
-void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int& MY_RANK)
+// changed from read_mpi_parameters in 2024-1018
+void Parallel_Global::read_pal_param(int argc, 
+                                          char** argv, 
+                                          int& NPROC, 
+                                          int& NTHREAD_PER_PROC, 
+                                          int& MY_RANK)
 {
 #ifdef __MPI
 #ifdef _OPENMP
@@ -150,6 +157,10 @@ void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int
         // the user may take their own risk by set the OMP_NUM_THREADS env var.
         if (std::getenv("OMP_NUM_THREADS") == nullptr)
         {
+            // usage of WARNING_QUIT need module_base/tool_quit.cpp
+            // lead to undefined error in unit_test building
+            // ModuleBase::WARNING_QUIT( "Parallel_Global::read_pal_param","OMP_NUM_THREADS setting is invalid. Please set it to a proper value.");
+            std::cerr << "ERROR: OMP_NUM_THREADS setting is invalid. Please set it to a proper value." << std::endl;
             exit(1);
         }
     }
@@ -162,6 +173,8 @@ void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int
                   << "Local thread limit: " << max_thread_num << std::endl;
     }
 
+    NTHREAD_PER_PROC = current_thread_num;
+
     if (MY_RANK == 0)
     {
 #ifdef VERSION
@@ -192,7 +205,7 @@ void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int
                   << std::endl
                   << "                      Commit: " << commit << std::endl
                   << std::endl;
-        time_t time_now = time(NULL);
+        time_t time_now = time(nullptr);
         std::cout << " " << ctime(&time_now);
     }
 

source/module_base/parallel_global.h

@@ -18,7 +18,9 @@ extern int omp_number;
 //---------------------------
 // call at the very first.
 //---------------------------
-void read_mpi_parameters(int argc, char** argv, int& NPROC, int& MY_RANK);
+
+// changed from read_mpi_parameters in 2024-1018
+void read_pal_param(int argc, char** argv, int& NPROC, int& NTHREAD_PER_PROC, int& MY_RANK);
 #ifdef __MPI
 void myProd(std::complex<double>* in, std::complex<double>* inout, int* len, MPI_Datatype* dptr);
 #endif

source/module_cell/module_symmetry/run_symmetry.cpp

@@ -14,7 +14,7 @@ int main(int argc, char **argv)
 	std::cout << "Hello, this is the 'symmetry' module of ABACUS." << std::endl;
 
 	std::cout << "The module does symmetry analysis for an input geometry." << std::endl;
-	Parallel_Global::read_mpi_parameters(argc,argv);
+	Parallel_Global::read_pal_param(argc,argv);
 	//std::cout << "Right now, the module is still empty, soon we will have more tests." << std::endl;
 
     calculate();

source/module_io/print_info.cpp

@@ -3,6 +3,7 @@
 #include "module_base/global_variable.h"
 #include "module_parameter/parameter.h"
 
+
 namespace ModuleIO
 {
 
@@ -70,7 +71,8 @@ void setup_parameters(UnitCell& ucell, K_Vectors& kv)
 
 		std::cout << " " << std::setw(8) << "SPIN"
 		     << std::setw(16) << "KPOINTS"
-		     << std::setw(12) << "PROCESSORS";
+		     << std::setw(12) << "PROCESSORS"
+             << std::setw(12) << "THREADS";
 
 		const bool orbinfo = (PARAM.inp.basis_type=="lcao" || PARAM.inp.basis_type=="lcao_in_pw" 
 						  || (PARAM.inp.basis_type=="pw" && PARAM.inp.init_wfc.substr(0, 3) == "nao"));
@@ -88,7 +90,8 @@ void setup_parameters(UnitCell& ucell, K_Vectors& kv)
 			std::cout << std::setw(16) << kv.get_nkstot();
 		}
 
-		std::cout << std::setw(12) << GlobalV::NPROC;
+		std::cout << std::setw(12) << GlobalV::NPROC
+		     << std::setw(12) << PARAM.globalv.nthread_per_proc * GlobalV::NPROC;
 		if (orbinfo) { std::cout << std::setw(12) << PARAM.globalv.nlocal; }
 
 		std::cout << std::endl;

source/module_parameter/parameter.cpp

@@ -2,10 +2,12 @@
 
 Parameter PARAM;
 
-void Parameter::set_rank_nproc(const int& myrank, const int& nproc)
+// changed from set_rank_nproc in 2024-1018
+void Parameter::set_pal_param(const int& myrank, const int& nproc, const int& nthread_per_proc)
 {
     sys.myrank = myrank;
     sys.nproc = nproc;
+    sys.nthread_per_proc = nthread_per_proc;
 }
 
 void Parameter::set_start_time(const std::time_t& start_time)

source/module_parameter/parameter.h

@@ -27,8 +27,9 @@ class Parameter
     // We can only read the value of globalv parameters, but cannot modify it.
     const System_para& globalv = sys;
 
-    // Set the rank & nproc
-    void set_rank_nproc(const int& myrank, const int& nproc);
+    // Set the rank & nproc & nthreads_per_proc
+    // changed from set_rank_nproc in 2024-1018
+    void set_pal_param(const int& myrank, const int& nproc, const int& nthread_per_proc);
     // Set the start time
     void set_start_time(const std::time_t& start_time);
 

source/module_parameter/system_parameter.h

@@ -10,6 +10,7 @@ struct System_para
     // ---------------------------------------------------------------
     int myrank = 0;
     int nproc = 1;
+    int nthread_per_proc = 1;
     int mypool = 0;
     int npool = 1;
     int nproc_in_pool = 1;

tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_parallel/parallel_global.cpp

@@ -27,7 +27,7 @@ void Parallel_Global::myProd(complex<double> *in,complex<double> *inout,int *len
 }
 #endif
 
-void Parallel_Global::read_mpi_parameters(int argc,char **argv)
+void Parallel_Global::read_pal_param(int argc,char **argv)
 {
 #if defined __MPI
 //for test

tools/SIAB/SimulatedAnnealing/backup_old_version/1_Source/src_parallel/parallel_global.h

@@ -18,7 +18,7 @@ extern MPI_Comm POOL_WORLD;
 
 namespace Parallel_Global
 {
-	void read_mpi_parameters(int argc, char **argv);
+	void read_pal_param(int argc, char **argv);
 
 #ifdef __MPI
 	void myProd(complex<double> *in,complex<double> *inout,int *len,MPI_Datatype *dptr);