[Fix] Report and exit for unsupported DSP KPAR configuration

source/source_base/parallel_global.cpp

@@ -15,7 +15,7 @@
 #include "source_base/parallel_common.h"
 #include "source_base/parallel_reduce.h"
 #include "source_io/module_parameter/parameter.h"
-// #include "source_base/tool_quit.h"
+#include "source_base/tool_quit.h"
 #include "source_main/version.h"
 
 #include <iostream>
@@ -88,10 +88,10 @@ void Parallel_Global::split_grid_world(const int diag_np, const int& nproc, cons
 }
 
 // changed from read_mpi_parameters in 2024-1018
-void Parallel_Global::read_pal_param(int argc, 
-                                          char** argv, 
-                                          int& NPROC, 
-                                          int& NTHREAD_PER_PROC, 
+void Parallel_Global::read_pal_param(int argc,
+                                          char** argv,
+                                          int& NPROC,
+                                          int& NTHREAD_PER_PROC,
                                           int& MY_RANK)
 {
 #ifdef __MPI
@@ -339,7 +339,7 @@ void Parallel_Global::divide_pools(const int& NPROC,
     // band parallelization
     MPICommGroup bndpar_group(kpar_group.group_comm);
     bndpar_group.divide_group_comm(BNDPAR, true);
-    
+
     // Set parallel index.
     // In previous versions, the order of k-point parallelization and band parallelization is reversed.
     // So we need to keep some variables for compatibility.
@@ -355,7 +355,7 @@ void Parallel_Global::divide_pools(const int& NPROC,
     {
         KP_WORLD = MPI_COMM_NULL;
     }
-    
+
     if(BNDPAR > 1)
     {
         NPROC_IN_BNDGROUP = kpar_group.ngroups * bndpar_group.nprocs_in_group;
@@ -385,14 +385,19 @@ void Parallel_Global::divide_mpi_groups(const int& procs,
 {
     if (num_groups == 0)
     {
-        std::cout << "Error: Number of groups must be greater than 0." << std::endl;
-        exit(1);
+        ModuleBase::WARNING_QUIT(
+            "Parallel_Global::divide_mpi_groups",
+            "Number of groups must be greater than 0."
+        );
     }
     if (procs < num_groups)
     {
         std::cout << "Error: Number of processes (" << procs << ") must be greater than the number of groups ("
                   << num_groups << ")." << std::endl;
-        exit(1);
+        ModuleBase::WARNING_QUIT(
+            "Parallel_Global::divide_mpi_groups",
+            "Number of processes must be greater than the number of groups."
+        );
     }
     // Calculate the distribution of processes among pools.
     procs_in_group = procs / num_groups;

source/source_base/test_parallel/CMakeLists.txt

@@ -7,13 +7,13 @@ AddTest(
 AddTest(
   TARGET MODULE_BASE_ParaGlobal
   LIBS parameter MPI::MPI_CXX
-  SOURCES parallel_global_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp
+  SOURCES parallel_global_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp ../tool_quit.cpp  ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp ../parallel_reduce.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_ParaReduce
   LIBS parameter MPI::MPI_CXX
-  SOURCES parallel_reduce_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp ../parallel_common.cpp ../parallel_reduce.cpp
+  SOURCES parallel_reduce_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp ../parallel_common.cpp ../parallel_reduce.cpp ../tool_quit.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp
 )
 
 install(FILES parallel_common_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
@@ -54,7 +54,7 @@ add_test(NAME MODULE_BASE_para_gemm_parallel
 AddTest(
     TARGET MODULE_BASE_parallel_2d_test
     SOURCES parallel_2d_test.cpp ../parallel_2d.cpp
-    LIBS parameter ${math_libs} 
+    LIBS parameter ${math_libs}
 )
 
 install(FILES parallel_2d_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
@@ -82,4 +82,3 @@ add_test(NAME MODULE_BASE_parallel_2d_test_para
         COMMAND ${BASH} blacs_connector_test.sh
         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
   )
-

source/source_base/test_parallel/parallel_global_test.cpp

@@ -9,6 +9,8 @@
 #include <cstring>
 #include <string>
 
+#include "source_base/tool_quit.h"
+
 /************************************************
  *  unit test of functions in parallel_global.cpp
  ***********************************************/
@@ -207,4 +209,4 @@ int main(int argc, char** argv)
     MPI_Finalize();
     return result;
 }
-#endif
+#endif // __MPI

source/source_cell/test/CMakeLists.txt

@@ -90,7 +90,7 @@ AddTest(
   TARGET MODULE_CELL_ParaKpoints
   LIBS parameter  MPI::MPI_CXX
   SOURCES parallel_kpoints_test.cpp ../../source_base/global_variable.cpp ../../source_base/parallel_global.cpp
-  	../../source_base/parallel_common.cpp ../../source_base/parallel_comm.cpp ../parallel_kpoints.cpp
+  	../../source_base/parallel_common.cpp ../../source_base/parallel_comm.cpp ../parallel_kpoints.cpp ../../source_base/tool_quit.cpp ../../source_base/global_variable.cpp ../../source_base/global_file.cpp ../../source_base/global_function.cpp ../../source_base/memory.cpp ../../source_base/timer.cpp ../../source_base/parallel_reduce.cpp
 )
 
 find_program(BASH bash)

source/source_io/test/CMakeLists.txt

@@ -8,7 +8,7 @@ install(FILES INPUTs DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_IO_input_test_para
-  LIBS parameter  ${math_libs} base device io_input 
+  LIBS parameter  ${math_libs} base device io_input
   SOURCES read_input_ptest.cpp
 )
 
@@ -19,7 +19,7 @@ add_test(NAME MODULE_IO_input_test_para_4
 
 AddTest(
   TARGET MODULE_IO_read_exit_file_test
-  LIBS parameter  ${math_libs} base device 
+  LIBS parameter  ${math_libs} base device
   SOURCES read_exit_file_test.cpp ../read_exit_file.cpp
 )
 
@@ -41,7 +41,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_write_eig_occ_test
-  LIBS parameter  ${math_libs} base device symmetry 
+  LIBS parameter  ${math_libs} base device symmetry
   SOURCES write_eig_occ_test.cpp ../write_eig_occ.cpp ../output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../../source_cell/k_vector_utils.cpp
 		../cif_io.cpp
 )
@@ -60,7 +60,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_print_info
-  LIBS parameter  ${math_libs} base device symmetry cell_info 
+  LIBS parameter  ${math_libs} base device symmetry cell_info
   SOURCES print_info_test.cpp ../print_info.cpp ../output.cpp ../../source_cell/klist.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/k_vector_utils.cpp
 )
 
@@ -73,6 +73,7 @@ AddTest(
 	../../source_base/parallel_common.cpp
 	../../source_base/parallel_global.cpp
   ../../source_base/parallel_comm.cpp
+  ../../source_base/tool_quit.cpp ../../source_base/global_file.cpp ../../source_base/global_function.cpp ../../source_base/memory.cpp ../../source_base/timer.cpp
 )
 
 AddTest(
@@ -90,7 +91,7 @@ add_test(NAME MODULE_IO_write_wfc_nao_para
 
 AddTest(
   TARGET MODULE_IO_write_orb_info
-  LIBS parameter  ${math_libs} base device cell_info 
+  LIBS parameter  ${math_libs} base device cell_info
   SOURCES write_orb_info_test.cpp ../write_orb_info.cpp ../output.cpp
 )
 
@@ -108,7 +109,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_output_log_test
-  LIBS parameter base ${math_libs} device 
+  LIBS parameter base ${math_libs} device
   SOURCES ../output_log.cpp outputlog_test.cpp ../../source_basis/module_pw/test/test_tool.cpp
 )
 
@@ -139,8 +140,8 @@ AddTest(
 if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_IO_to_qo_test
-  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb 
-  SOURCES 
+  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb
+  SOURCES
   to_qo_test.cpp
   ../to_qo_kernel.cpp
   ../to_qo_mpi.cpp
@@ -178,9 +179,9 @@ add_test(NAME MODULE_IO_read_wf2rho_pw_parallel
 
 AddTest(
   TARGET MODULE_IO_numerical_basis_test
-  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb 
-  SOURCES numerical_basis_test.cpp 
-          ../numerical_basis_jyjy.cpp 
+  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb
+  SOURCES numerical_basis_test.cpp
+          ../numerical_basis_jyjy.cpp
           ../../source_lcao/center2_orb.cpp
           ../orb_io.cpp
 )
@@ -233,7 +234,7 @@ add_test(NAME MODULE_IO_orb_io_test_parallel
 
 AddTest(
   TARGET MODULE_IO_write_dmk
-  LIBS parameter ${math_libs} base device cell_info 
+  LIBS parameter ${math_libs} base device cell_info
   SOURCES write_dmk_test.cpp ../write_dmk.cpp ../output.cpp
 )
 
@@ -259,8 +260,8 @@ if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_IO_cal_pLpR_test
   LIBS parameter base ${math_libs} device neighbor
-  SOURCES 
-  cal_pLpR_test.cpp 
+  SOURCES
+  cal_pLpR_test.cpp
   ../cal_pLpR.cpp
   ../../source_basis/module_ao/ORB_atomic_lm.cpp
   ../../source_basis/module_ao/ORB_atomic.cpp

source/source_main/driver_run.cpp

@@ -87,7 +87,7 @@ void Driver::driver_run()
     {
         p_esolver->runner(ucell, 0);
     }
-    else if (cal == "get_pchg" || cal == "get_wf" || cal == "gen_bessel" || cal == "gen_opt_abfs" || 
+    else if (cal == "get_pchg" || cal == "get_wf" || cal == "gen_bessel" || cal == "gen_opt_abfs" ||
              cal == "test_memory" || cal == "test_neighbour")
     {
         //! supported "other" functions:
@@ -128,6 +128,13 @@ void Driver::init_hardware()
 #endif
 
 #ifdef __DSP
+    if (GlobalV::NPROC > PARAM.inp.KPAR)
+    {
+        ModuleBase::WARNING_QUIT(
+            "Driver::init_hardware",
+            "Number of processors must be equal to KPAR for DSP hardware initialization."
+        );
+    }
     std::cout << " ** Initializing DSP Hardware..." << std::endl;
     mtfunc::dspInitHandle(GlobalV::MY_RANK % PARAM.inp.dsp_count);
 #endif
@@ -149,4 +156,4 @@ void Driver::finalize_hardware()
     std::cout << " ** Closing DSP Hardware..." << std::endl;
     mtfunc::dspDestoryHandle(GlobalV::MY_RANK);
 #endif
-}
+}