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Fix: fix the compilation failure with DFTD3 autoset implementation #5516

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Fix: fix the compilation failure with DFTD3 autoset implementation #5516

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b0ddd17
add MPI_Finalize in QUIT function
kirk0830 Nov 15, 2024
35d58d7
fix compilation exceptions
kirk0830 Nov 18, 2024
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4 changes: 3 additions & 1 deletion source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -685,7 +685,9 @@ OBJS_VDW=vdw.o\
vdwd3_parameters.o\
vdwd2.o\
vdwd3.o\
vdwd3_parameters_tab.o
vdwd3_parameters_tab.o\
vdwd3_autoset_xcparam.o\
vdwd3_autoset_xcname.o

OBJS_DFTU=dftu.o\
dftu_force.o\
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146 changes: 69 additions & 77 deletions source/module_base/tool_quit.cpp
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Expand Up @@ -4,7 +4,6 @@
#endif

#ifdef __NORMAL

#else
#include "global_variable.h"
#include "module_parameter/parameter.h"
Expand All @@ -20,17 +19,14 @@ namespace ModuleBase
// NAME : WARNING( write information into GlobalV::ofs_warning)
// NAME : QUIT( exit the running program)
// NAME : WARNING_QUIT( write information into
// GlobalV::ofs_warning , and then quit)
// GlobalV::ofs_warning , and then quit)
//==========================================================
void WARNING(const std::string &file,const std::string &description)
{
#ifdef __NORMAL

#ifdef __NORMAL /* what is this??? */
#else

if (GlobalV::MY_RANK==0)
{
// std::cout << "\n "<<file<<" Warning : "<<description<<std::endl;
GlobalV::ofs_warning << " " << file <<" warning : "<< description<<std::endl;
}
#endif
Expand All @@ -39,69 +35,65 @@ void WARNING(const std::string &file,const std::string &description)

void QUIT()
{
QUIT(0);
/* it is quite strange to exit with code 0 by default... */
QUIT(0);
}

void QUIT(int ret)
void QUIT(const int ret)
{

#ifdef __NORMAL

#ifdef __NORMAL /* what is this??? */
#else
ModuleBase::timer::finish(GlobalV::ofs_running , !GlobalV::MY_RANK);

ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK);

std::cout<<" See output information in : "<<PARAM.globalv.global_out_dir<<std::endl;
#endif

#ifdef __MPI /* if it is MPI run, finalize first, then exit */
MPI_Finalize();
#endif
exit(ret);
}


void WARNING_QUIT(const std::string &file,const std::string &description)
void WARNING_QUIT(const std::string &file, const std::string &description)
{
WARNING_QUIT(file, description, 0);
WARNING_QUIT(file, description, 0);
/* really? we return with 0? it is something like "we exit the program normally" */
}

void WARNING_QUIT(const std::string &file,const std::string &description,int ret)
void WARNING_QUIT(const std::string &file, const std::string &description, int ret)
{
#ifdef __NORMAL

std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;

#ifdef __NORMAL /* what is this??? */
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
#else
std::cout << " " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " " << std::endl;
std::cout << " " << description << std::endl;
std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
std::cout << " " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;


GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " NOTICE " << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << std::endl;
GlobalV::ofs_running << " " << description << std::endl;
GlobalV::ofs_running << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
GlobalV::ofs_running << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " NOTICE " << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;

WARNING(file,description);
std::cout << " " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " " << std::endl;
std::cout << " " << description << std::endl;
std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
std::cout << " " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " NOTICE " << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;


GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " NOTICE " << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << std::endl;
GlobalV::ofs_running << " " << description << std::endl;
GlobalV::ofs_running << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
GlobalV::ofs_running << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " NOTICE " << std::endl;
GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;

WARNING(file,description);
GlobalV::ofs_running<<" Check in file : "<<PARAM.globalv.global_out_dir<<"warning.log"<<std::endl;

#endif

QUIT(ret);
}

Expand All @@ -112,34 +104,34 @@ void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::
#ifdef __NORMAL
// only for UT, do nothing here
#else
if(error_in)
{
//All cores will print inforamtion
std::cout.clear();
if(!GlobalV::ofs_running.is_open())
{
std::string logfile = PARAM.globalv.global_out_dir + "running_" + calculation + ".log";
GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
}
if(!GlobalV::ofs_warning.is_open())
{
std::string warningfile = PARAM.globalv.global_out_dir + "warning.log";
GlobalV::ofs_warning.open( warningfile.c_str(), std::ios::app );
}

//print error information
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " ERROR! " << description << std::endl;
std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
GlobalV::ofs_warning << std::endl;
GlobalV::ofs_warning << " ERROR! " << file << ", core " << GlobalV::MY_RANK+1 << ": " << description << std::endl;
GlobalV::ofs_warning << std::endl;
exit(1);
}
if(error_in)
{
//All cores will print inforamtion
std::cout.clear();
if(!GlobalV::ofs_running.is_open())
{
std::string logfile = PARAM.globalv.global_out_dir + "running_" + calculation + ".log";
GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
}
if(!GlobalV::ofs_warning.is_open())
{
std::string warningfile = PARAM.globalv.global_out_dir + "warning.log";
GlobalV::ofs_warning.open( warningfile.c_str(), std::ios::app );
}

//print error information
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
std::cout << " ERROR! " << description << std::endl;
std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
GlobalV::ofs_warning << std::endl;
GlobalV::ofs_warning << " ERROR! " << file << ", core " << GlobalV::MY_RANK+1 << ": " << description << std::endl;
GlobalV::ofs_warning << std::endl;
exit(1);
}
#endif
return;
return;
}

}
2 changes: 1 addition & 1 deletion source/module_base/tool_quit.h
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Expand Up @@ -38,7 +38,7 @@ void WARNING(const std::string &file, const std::string &description);
* @brief Close .log files and exit
*
*/
[[noreturn]] void QUIT(int ret);
[[noreturn]] void QUIT(const int ret);

/**
* @brief Combine the functions of WARNING and QUIT
Expand Down
2 changes: 2 additions & 0 deletions source/module_hamilt_general/module_vdw/CMakeLists.txt
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Expand Up @@ -4,6 +4,8 @@ add_library(
vdwd2_parameters.cpp
vdwd3_parameters_tab.cpp
vdwd3_parameters.cpp
vdwd3_autoset_xcname.cpp
vdwd3_autoset_xcparam.cpp
vdwd2.cpp
vdwd3.cpp
vdw.cpp
Expand Down
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