refactor(md): update output format of MD.

YuLiu98 · YuLiu98 · commit 4afeb3b921e0 · 2022-04-19T09:19:35.000+08:00
add scf iteration title for pw md, update output format of md
diff --git a/source/module_md/FIRE.cpp b/source/module_md/FIRE.cpp
@@ -80,11 +80,11 @@ void FIRE::second_half()
     ModuleBase::timer::tick("FIRE", "second_half");
 }
 
-void FIRE::outputMD()
+void FIRE::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 
-    GlobalV::ofs_running << " LARGEST GRAD (eV/A)  : " 
+    ofs << " LARGEST GRAD (eV/A)  : " 
         << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;
     std::cout << " LARGEST GRAD (eV/A)  : " 
         << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;
diff --git a/source/module_md/FIRE.h b/source/module_md/FIRE.h
@@ -12,7 +12,7 @@ class FIRE : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
     void check_force();
diff --git a/source/module_md/Langevin.cpp b/source/module_md/Langevin.cpp
@@ -45,9 +45,9 @@ void Langevin::second_half()
     ModuleBase::timer::tick("Langevin", "second_half");
 }
 
-void Langevin::outputMD()
+void Langevin::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 }
 
 void Langevin::write_restart()
diff --git a/source/module_md/Langevin.h b/source/module_md/Langevin.h
@@ -12,7 +12,7 @@ class Langevin : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
     void post_force();
diff --git a/source/module_md/MSST.cpp b/source/module_md/MSST.cpp
@@ -160,9 +160,9 @@ void MSST::second_half()
     ModuleBase::timer::tick("MSST", "second_half");
 }
 
-void MSST::outputMD()
+void MSST::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 }
 
 void MSST::write_restart()
diff --git a/source/module_md/MSST.h b/source/module_md/MSST.h
@@ -12,7 +12,7 @@ class MSST : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
     double extra_term();
diff --git a/source/module_md/NVE.cpp b/source/module_md/NVE.cpp
@@ -36,9 +36,9 @@ void NVE::second_half()
     ModuleBase::timer::tick("NVE", "second_half");
 }
 
-void NVE::outputMD()
+void NVE::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 }
 
 void NVE::write_restart()
diff --git a/source/module_md/NVE.h b/source/module_md/NVE.h
@@ -12,7 +12,7 @@ class NVE : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
 
diff --git a/source/module_md/NVT_ADS.cpp b/source/module_md/NVT_ADS.cpp
@@ -65,9 +65,9 @@ void NVT_ADS::second_half()
     ModuleBase::timer::tick("NVT_ADS", "second_half");
 }
 
-void NVT_ADS::outputMD()
+void NVT_ADS::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 }
 
 void NVT_ADS::write_restart()
diff --git a/source/module_md/NVT_ADS.h b/source/module_md/NVT_ADS.h
@@ -12,7 +12,7 @@ class NVT_ADS : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
 
diff --git a/source/module_md/NVT_NHC.cpp b/source/module_md/NVT_NHC.cpp
@@ -89,9 +89,9 @@ void NVT_NHC::second_half()
     ModuleBase::timer::tick("NVT_NHC", "second_half");
 }
 
-void NVT_NHC::outputMD()
+void NVT_NHC::outputMD(std::ofstream &ofs)
 {
-    Verlet::outputMD();
+    Verlet::outputMD(ofs);
 }
 
 void NVT_NHC::write_restart()
diff --git a/source/module_md/NVT_NHC.h b/source/module_md/NVT_NHC.h
@@ -12,7 +12,7 @@ class NVT_NHC : public Verlet
     void setup(ModuleESolver::ESolver *p_ensolve);
     void first_half();
     void second_half();
-    void outputMD();
+    void outputMD(std::ofstream &ofs);
     void write_restart();
     void restart();
     void integrate();
diff --git a/source/module_md/run_md_classic.cpp b/source/module_md/run_md_classic.cpp
@@ -59,6 +59,8 @@ void Run_MD_CLASSIC::classic_md_line(void)
     // md cycle
     while ( (verlet->step_ + verlet->step_rst_) <= GlobalV::MD_NSTEP && !verlet->stop )
     {
+        Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
+
         if(verlet->step_ == 0)
         {
             verlet->setup(p_esolver);
@@ -79,8 +81,8 @@ void Run_MD_CLASSIC::classic_md_line(void)
 
         if((verlet->step_ + verlet->step_rst_) % verlet->mdp.md_dumpfreq == 0)
         {
-            Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
-            verlet->outputMD();
+            // Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
+            verlet->outputMD(GlobalV::ofs_running);
 
             MD_func::MDdump(verlet->step_ + verlet->step_rst_, verlet->ucell, verlet->virial, verlet->force);
         }
diff --git a/source/module_md/verlet.cpp b/source/module_md/verlet.cpp
@@ -103,20 +103,10 @@ void Verlet::second_half()
     }
 }
 
-void Verlet::outputMD()
+void Verlet::outputMD(std::ofstream &ofs)
 {
     if(GlobalV::MY_RANK) return;
 
-	std::ofstream ofs;
-	if(step_ + step_rst_ == 0)
-	{
-		ofs.open("run.log", ios::trunc);
-	}
-	else
-	{
-		ofs.open("run.log", ios::app);
-	}
-
     temperature_ = 2*kinetic/(double(3*ucell.nat-frozen_freedom_))*ModuleBase::Hartree_to_K;
 
     const double unit_transform = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8;
@@ -126,7 +116,7 @@ void Verlet::outputMD()
         press += stress(i,i)/3;
     }
 
-    // std::cout << std::setprecision(6) << std::setiosflags(ios::showpos) << std::setiosflags(ios::fixed);
+    std::cout << " ------------------------------------------------------------------------------------------------" << std::endl;
     std::cout << " " << std::left << std::setw(20) << "Energy" 
             << std::left << std::setw(20) << "Potential" 
             << std::left << std::setw(20) << "Kinetic" 
@@ -137,25 +127,25 @@ void Verlet::outputMD()
             << std::left << std::setw(20) << kinetic
             << std::left << std::setw(20) << temperature_
             << std::left << std::setw(20) << press*unit_transform <<std::endl;
-	std::cout << " ------------------------------------------------------------" << std::endl;
-    MD_func::outStress(virial, stress);
-
-    if(step_ == 0)
-	{
-		ofs << std::left << std::setw(20) << "Step" 
-            << std::left << std::setw(20) << "Energy" 
-            << std::left << std::setw(20) << "Potential" 
-            << std::left << std::setw(20) << "Kinetic" 
-            << std::left << std::setw(20) << "Temperature" 
-            << std::left << std::setw(20) << "Pressure (KBAR)" <<std::endl;
-	}
-    ofs << std::left << std::setw(20) << step_ + step_rst_
-        << std::left << std::setw(20) << potential+kinetic
+	std::cout << " ------------------------------------------------------------------------------------------------" << std::endl;
+
+    ofs << std::endl;
+    ofs << std::endl;
+    ofs << " ------------------------------------------------------------------------------------------------" << std::endl;
+	ofs << " " << std::left << std::setw(20) << "Energy" 
+        << std::left << std::setw(20) << "Potential" 
+        << std::left << std::setw(20) << "Kinetic" 
+        << std::left << std::setw(20) << "Temperature" 
+        << std::left << std::setw(20) << "Pressure (KBAR)" <<std::endl;
+    ofs << " " << std::left << std::setw(20) << potential+kinetic
         << std::left << std::setw(20) << potential
         << std::left << std::setw(20) << kinetic
         << std::left << std::setw(20) << temperature_
         << std::left << std::setw(20) << press*unit_transform <<std::endl;
-    ofs.close();
+    ofs << " ------------------------------------------------------------------------------------------------" << std::endl;
+    MD_func::outStress(virial, stress);
+    ofs << std::endl;
+    ofs << std::endl;
 }
 
 void Verlet::write_restart()
diff --git a/source/module_md/verlet.h b/source/module_md/verlet.h
@@ -15,7 +15,7 @@ class Verlet
     virtual void setup(ModuleESolver::ESolver *p_esolver);
     virtual void first_half();
     virtual void second_half();
-    virtual void outputMD();
+    virtual void outputMD(std::ofstream &ofs);
     virtual void write_restart();
     virtual void restart();
 
diff --git a/source/src_io/print_info.cpp b/source/src_io/print_info.cpp
@@ -37,18 +37,30 @@ void Print_Info::setup_parameters(UnitCell_pseudo &ucell, K_Vectors &kv)
 
 			std::cout << " ---------------------------------------------------------" << std::endl;
 
-			if(INPUT.mdp.md_type ==1 || INPUT.mdp.md_type==3)
-			{
-				std::cout << " ENSEMBLE                 : " << "NVT" << std::endl;
-			}
-			else if(INPUT.mdp.md_type==0)
-			{
-				std::cout << " ENSEMBLE                 : " << "NVE" << std::endl;
-			}
-			
-			std::cout << " Time interval(fs)        : " << INPUT.mdp.md_dt << std::endl;
-		}
-		std::cout << " ---------------------------------------------------------" << std::endl;
+            if(INPUT.mdp.md_type == -1)
+            {
+                std::cout << " ENSEMBLE                 : " << "FIRE" << std::endl;
+            }
+            else if(INPUT.mdp.md_type == 0)
+            {
+                std::cout << " ENSEMBLE                 : " << "NVE" << std::endl;
+            }
+            else if(INPUT.mdp.md_type == 1 || INPUT.mdp.md_type == 3)
+            {
+                std::cout << " ENSEMBLE                 : " << "NVT" << std::endl;
+            }
+            else if(INPUT.mdp.md_type==2)
+            {
+                std::cout << " ENSEMBLE                 : " << "Langevin" << std::endl;
+            }
+            else if(INPUT.mdp.md_type==4)
+            {
+                std::cout << " ENSEMBLE                 : " << "MSST" << std::endl;
+            }
+
+            std::cout << " Time interval(fs)        : " << INPUT.mdp.md_dt << std::endl;
+        }
+        std::cout << " ---------------------------------------------------------" << std::endl;
 
 
 		std::cout << " " << std::setw(8) << "SPIN"
diff --git a/source/src_lcao/run_md_lcao.cpp b/source/src_lcao/run_md_lcao.cpp
@@ -116,6 +116,8 @@ void Run_MD_LCAO::opt_ions(ModuleESolver::ESolver *p_esolver)
     // md cycle
     while ((verlet->step_ + verlet->step_rst_) <= GlobalV::MD_NSTEP && !verlet->stop)
     {
+        Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
+
         if(verlet->step_ == 0)
         {
             MD_func::ParaV = this->LM_md.ParaV;
@@ -159,8 +161,8 @@ void Run_MD_LCAO::opt_ions(ModuleESolver::ESolver *p_esolver)
 
         if((verlet->step_ + verlet->step_rst_) % verlet->mdp.md_dumpfreq == 0)
         {
-            Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
-            verlet->outputMD();
+            // Print_Info::print_screen(0, 0, verlet->step_ + verlet->step_rst_);
+            verlet->outputMD(GlobalV::ofs_running);
 
             MD_func::MDdump(verlet->step_ + verlet->step_rst_, verlet->ucell, verlet->virial, verlet->force);
         }
diff --git a/source/src_pw/electrons.cpp b/source/src_pw/electrons.cpp
@@ -100,31 +100,71 @@ void Electrons::self_consistent(const int &istep)
 
     this->unit = 0;
 
-    if(GlobalV::OUT_LEVEL=="ie")
+    if(GlobalV::OUT_LEVEL=="ie" || GlobalV::OUT_LEVEL=="m")
     {
-        std::cout << std::setprecision(12);
-        std::cout<< " " << std::setw(7)<< "ITER"; // pengfei Li added 2015-1-31
-
-        if(GlobalV::NSPIN==2)
+        if(GlobalV::COLOUR && GlobalV::MY_RANK==0)
         {
-            std::cout<<std::setw(10)<<"TMAG";
-            std::cout<<std::setw(10)<<"AMAG";
+            printf( "\e[33m%-7s\e[0m", "ITER");
+            printf( "\e[33m%-15s\e[0m", "ETOT(Ry)");
+            if(GlobalV::NSPIN==2)
+            {
+                printf( "\e[33m%-10s\e[0m", "TMAG");
+                printf( "\e[33m%-10s\e[0m", "AMAG");
+            }
+            printf( "\e[33m%-14s\e[0m", "SCF_THR");
+            printf( "\e[33m%-15s\e[0m", "ETOT(eV)");
+            if(GlobalV::KS_SOLVER=="cg")
+            {
+                printf( "\e[33m%-15s\e[0m", "CG_ITER");
+            }
+            printf( "\e[33m%-11s\e[0m\n", "TIME(s)");
         }
-
-        std::cout<<std::setw(15)<< "ETOT(eV)"<<std::setw(15)<< "EDIFF(eV)"<<std::setw(11)<< "SCF_THR"; // pengfei Li added 2015-1-31
-        //if(GlobalV::DIAGO_TYPE=="cg") xiaohui modify 2013-09-02
-        if(GlobalV::KS_SOLVER=="cg") //xiaohui add 2013-09-02
+        else
         {
-            std::cout<<std::setw(11)<<"CG_ITER";
-        }
+            std::cout << " " << std::setw(7) << "ITER";
 
-        std::cout<<std::setw(11)<< "TIME(S)";
-        std::cout<<std::endl;
-    }
-    else
-    {
+            if(GlobalV::NSPIN==2)
+            {
+                std::cout << std::setw(10) << "TMAG";
+                std::cout << std::setw(10) << "AMAG";
+            }
 
-    }
+            std::cout << std::setw(15) << "ETOT(eV)";
+            std::cout << std::setw(15) << "EDIFF(eV)";
+            std::cout << std::setw(11) << "SCF_THR";
+            if(GlobalV::KS_SOLVER == "cg")
+            {
+                std::cout << std::setw(11) << "CG_ITER";
+            }
+			std::cout << std::setw(11) << "TIME(s)" << std::endl;
+		}
+	}
+
+    // if(GlobalV::OUT_LEVEL=="ie")
+    // {
+    //     std::cout << std::setprecision(12);
+    //     std::cout<< " " << std::setw(7)<< "ITER"; // pengfei Li added 2015-1-31
+
+    //     if(GlobalV::NSPIN==2)
+    //     {
+    //         std::cout<<std::setw(10)<<"TMAG";
+    //         std::cout<<std::setw(10)<<"AMAG";
+    //     }
+
+    //     std::cout<<std::setw(15)<< "ETOT(eV)"<<std::setw(15)<< "EDIFF(eV)"<<std::setw(11)<< "SCF_THR"; // pengfei Li added 2015-1-31
+    //     //if(GlobalV::DIAGO_TYPE=="cg") xiaohui modify 2013-09-02
+    //     if(GlobalV::KS_SOLVER=="cg") //xiaohui add 2013-09-02
+    //     {
+    //         std::cout<<std::setw(11)<<"CG_ITER";
+    //     }
+
+    //     std::cout<<std::setw(11)<< "TIME(S)";
+    //     std::cout<<std::endl;
+    // }
+    // else
+    // {
+
+    // }
 
     Symmetry_rho srho;
     for(int is=0; is<GlobalV::NSPIN; is++)
diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp

Original file line number	Diff line number	Diff line change
`@@ -80,11 +80,11 @@ void FIRE::second_half()`
`80`	`80`	`ModuleBase::timer::tick("FIRE", "second_half");`
`81`	`81`	`}`
`82`	`82`
`83`		`-void FIRE::outputMD()`
	`83`	`+void FIRE::outputMD(std::ofstream &ofs)`
`84`	`84`	`{`
`85`		`- Verlet::outputMD();`
	`85`	`+ Verlet::outputMD(ofs);`
`86`	`86`
`87`		`- GlobalV::ofs_running << " LARGEST GRAD (eV/A) : "`
	`87`	`+ ofs << " LARGEST GRAD (eV/A) : "`
`88`	`88`	`<< max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;`
`89`	`89`	`std::cout << " LARGEST GRAD (eV/A) : "`
`90`	`90`	`<< max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;`
Original file line number	Diff line number	Diff line change
`@@ -45,9 +45,9 @@ void Langevin::second_half()`
`45`	`45`	`ModuleBase::timer::tick("Langevin", "second_half");`
`46`	`46`	`}`
`47`	`47`
`48`		`-void Langevin::outputMD()`
	`48`	`+void Langevin::outputMD(std::ofstream &ofs)`
`49`	`49`	`{`
`50`		`- Verlet::outputMD();`
	`50`	`+ Verlet::outputMD(ofs);`
`51`	`51`	`}`
`52`	`52`
`53`	`53`	`void Langevin::write_restart()`
Original file line number	Diff line number	Diff line change
`@@ -160,9 +160,9 @@ void MSST::second_half()`
`160`	`160`	`ModuleBase::timer::tick("MSST", "second_half");`
`161`	`161`	`}`
`162`	`162`
`163`		`-void MSST::outputMD()`
	`163`	`+void MSST::outputMD(std::ofstream &ofs)`
`164`	`164`	`{`
`165`		`- Verlet::outputMD();`
	`165`	`+ Verlet::outputMD(ofs);`
`166`	`166`	`}`
`167`	`167`
`168`	`168`	`void MSST::write_restart()`
Original file line number	Diff line number	Diff line change
`@@ -36,9 +36,9 @@ void NVE::second_half()`
`36`	`36`	`ModuleBase::timer::tick("NVE", "second_half");`
`37`	`37`	`}`
`38`	`38`
`39`		`-void NVE::outputMD()`
	`39`	`+void NVE::outputMD(std::ofstream &ofs)`
`40`	`40`	`{`
`41`		`- Verlet::outputMD();`
	`41`	`+ Verlet::outputMD(ofs);`
`42`	`42`	`}`
`43`	`43`
`44`	`44`	`void NVE::write_restart()`
Original file line number	Diff line number	Diff line change
`@@ -65,9 +65,9 @@ void NVT_ADS::second_half()`
`65`	`65`	`ModuleBase::timer::tick("NVT_ADS", "second_half");`
`66`	`66`	`}`
`67`	`67`
`68`		`-void NVT_ADS::outputMD()`
	`68`	`+void NVT_ADS::outputMD(std::ofstream &ofs)`
`69`	`69`	`{`
`70`		`- Verlet::outputMD();`
	`70`	`+ Verlet::outputMD(ofs);`
`71`	`71`	`}`
`72`	`72`
`73`	`73`	`void NVT_ADS::write_restart()`