add new parameter md_nstep for md

YuLiu98 · YuLiu98 · commit ce08b5a61ed1 · 2022-03-30T21:40:21.000+08:00
diff --git a/doc/examples/md.md b/doc/examples/md.md
@@ -17,7 +17,6 @@ gamma_only          1
 calculation         md
 symmetry            0
 
-relax_nmax               10
 out_level           m
 relax_method         cg
 
@@ -33,6 +32,7 @@ basis_type          lcao
 mixing_beta         0.4
 chg_extrap       second-order
 
+md_nstep          10   // md steps
 md_type           1    //choose ensemble
 md_dt               1    //time step
 md_tfirst           700  //the first target temperature
diff --git a/doc/examples/tddft.md b/doc/examples/tddft.md
@@ -23,7 +23,7 @@ smearing_sigma 0.02
 basis_type lcao
 out_chg 1
 gamma_only 0
-relax_nmax 2000
+md_nstep 2000
 scf_thr_rho 1.0e-6
 md_type 0
 md_dt 0.01
diff --git a/doc/input-main.md b/doc/input-main.md
@@ -39,7 +39,7 @@
 
     - [Molecular dynamics](#molecular-dynamics)
 
-        [md_type](#md-type) | [md_ensolver](#md-ensolver) | [md_restart](#md-restart) | [md_dt](#md-dt) | [md_t](#md-t) | [md_dumpfreq](#md-dumpfreq) | [md_restartfreq](#md-restartfreq) | [md_tfreq](#md-tfreq) | [md_mnhc](#md-mnhc) | [lj_rcut](#lj-rcut) | [lj_epsilon](#lj-epsilon) | [lj_sigma](#lj-sigma) | [msst_direction](#msst-direction) | [msst_vel](#msst-vel) | [msst_vis](#msst-vis) | [msst_tscale](#msst-tscale) | [msst_qmass](#msst-qmass) | [md_damp](#md-damp)
+        [md_type](#md-type) | [md_nstep](#md_nstep) | [md_ensolver](#md-ensolver) | [md_restart](#md-restart) | [md_dt](#md-dt) | [md_t](#md-t) | [md_dumpfreq](#md-dumpfreq) | [md_restartfreq](#md-restartfreq) | [md_tfreq](#md-tfreq) | [md_mnhc](#md-mnhc) | [lj_rcut](#lj-rcut) | [lj_epsilon](#lj-epsilon) | [lj_sigma](#lj-sigma) | [msst_direction](#msst-direction) | [msst_vel](#msst-vel) | [msst_vis](#msst-vis) | [msst_tscale](#msst-tscale) | [msst_qmass](#msst-qmass) | [md_damp](#md-damp)
 
     - [DFT+U correction](#DFT_U-correction)
 
@@ -1079,6 +1079,13 @@ This part of variables are used to control the molecular dynamics calculations.
 
     [back to top](#input-file)
 
+- md_nstep<a id="md_nstep"></a>
+    - *Type*: Integer
+    - *Description*: the total number of md steps.
+    - *Default*: 10
+
+    [back to top](#input-file)
+
 - md_ensolver<a id="md-ensolver"></a>
     - *Type*: String
     - *Description*: choose the energy solver for MD.
diff --git a/examples/03a_Sn64_lcao_md/INPUT b/examples/03a_Sn64_lcao_md/INPUT
@@ -10,7 +10,7 @@ gamma_only          1
 calculation         md
 symmetry            0
 
-relax_nmax               10
+md_nstep               10
 out_level           m
 relax_method         cg
 
diff --git a/source/input.cpp b/source/input.cpp
@@ -213,7 +213,7 @@ void Input::Default(void)
 //----------------------------------------------------------
     scf_thr_rho = 1.0e-9;
     scf_nmax = 40;
-    this->relax_nmax = 0;
+    relax_nmax = 0;
 	out_stru = 0;
 //----------------------------------------------------------
 // occupation
@@ -1033,6 +1033,10 @@ bool Input::Read(const std::string &fn)
 		{
 			read_value(ifs, mdp.md_type);
 		}
+        else if (strcmp("md_nstep",word) == 0)
+		{
+			read_value(ifs, mdp.md_nstep);
+		}
 		else if (strcmp("md_dt",word) == 0)
 		{
 			read_value(ifs, mdp.md_dt);
@@ -1894,6 +1898,7 @@ void Input::Bcast()
 */
 	//zheng daye add 2014/5/5
         Parallel_Common::bcast_int(mdp.md_type);
+        Parallel_Common::bcast_int(mdp.md_nstep);
         Parallel_Common::bcast_double(mdp.md_dt);
         Parallel_Common::bcast_int(mdp.md_mnhc);
         Parallel_Common::bcast_double(mdp.msst_qmass);
@@ -2177,9 +2182,10 @@ void Input::Check(void)
 		GlobalV::CALCULATION = "md";
 		symmetry = false;
 		cal_force = 1;
-		if(this->relax_nmax==0){
-			GlobalV::ofs_running<<"relax_nmax should be set. Autoset relax_nmax to 50!"<<endl;
-			this->relax_nmax = 50;
+		if(mdp.md_nstep == 0)
+        {
+			GlobalV::ofs_running<<"md_nstep should be set. Autoset md_nstep to 50!"<<endl;
+			mdp.md_nstep = 50;
 		}
         if(!out_md_control) out_level = "m";//zhengdy add 2019-04-07
 
@@ -2188,23 +2194,23 @@ void Input::Check(void)
         if(mdp.md_dt < 0) ModuleBase::WARNING_QUIT("Input::Check","time interval of MD calculation should be set!");
         if(mdp.md_tfirst < 0) ModuleBase::WARNING_QUIT("Input::Check","temperature of MD calculation should be set!");
         if(mdp.md_tlast  < 0.0) mdp.md_tlast = mdp.md_tfirst;
-        if(mdp.md_tfirst!=mdp.md_tlast)
-        {
-            std::ifstream file1;
-            file1.open("ChangeTemp.dat");
-            if(!file1)                      // Peize Lin fix bug 2016-08-06
-           {
-                std::ofstream file;
-                file.open("ChangeTemp.dat");
-                for(int ii=0;ii<30;ii++)
-                {
-                    file<<mdp.md_tfirst+(mdp.md_tlast-mdp.md_tfirst)/double(30)*double(ii+1)<<" ";
-                }
-                file.close();
-            }
-            else
-                file1.close();
-        }
+        // if(mdp.md_tfirst!=mdp.md_tlast)
+        // {
+        //     std::ifstream file1;
+        //     file1.open("ChangeTemp.dat");
+        //     if(!file1)                      // Peize Lin fix bug 2016-08-06
+        //    {
+        //         std::ofstream file;
+        //         file.open("ChangeTemp.dat");
+        //         for(int ii=0;ii<30;ii++)
+        //         {
+        //             file<<mdp.md_tfirst+(mdp.md_tlast-mdp.md_tfirst)/double(30)*double(ii+1)<<" ";
+        //         }
+        //         file.close();
+        //     }
+        //     else
+        //         file1.close();
+        // }
 
 	}
 	else if(calculation == "cell-relax") // mohan add 2011-11-04
diff --git a/source/input_conv.cpp b/source/input_conv.cpp
@@ -423,6 +423,7 @@ void Input_Conv::Convert(void)
 	//----------------------------------------------------------
 	GlobalV::SCF_NMAX = INPUT.scf_nmax;
 	GlobalV::RELAX_NMAX = INPUT.relax_nmax;
+    GlobalV::MD_NSTEP = INPUT.mdp.md_nstep;
 
 	//----------------------------------------------------------
 	// wavefunction / charge / potential / (2/4)
diff --git a/source/input_update.cpp b/source/input_update.cpp
@@ -146,6 +146,15 @@ bool Update_input::Read(const std::string &fn)
 				this->change(GlobalV::ofs_warning,"relax_nmax",GlobalV::RELAX_NMAX,relax_nmax);
     			GlobalV::RELAX_NMAX = this->relax_nmax;
 			}
+        }
+        else if (strcmp("md_nstep", word) == 0)
+        {
+            read_value(ifs, md_nstep);
+			if(md_nstep!=GlobalV::MD_NSTEP)
+			{
+				this->change(GlobalV::ofs_warning, "md_nstep", GlobalV::MD_NSTEP, md_nstep);
+    			GlobalV::MD_NSTEP = this->md_nstep;
+			}
         }
 		// 7
         else if (strcmp("mixing_beta", word) == 0)
@@ -286,7 +295,7 @@ void Update_input::Bcast()
 	Parallel_Common::bcast_int( GlobalC::en.out_dos );
     Parallel_Common::bcast_double( GlobalC::CHR.nelec );
 	
-
+    Parallel_Common::bcast_int( GlobalV::MD_NSTEP );
     return;
 }
 #endif
diff --git a/source/input_update.h b/source/input_update.h
@@ -30,6 +30,7 @@ class Update_input
     double scf_thr_rho;				// \sum |rhog_out - rhog_in |^2
     int scf_nmax;				// number of max elec iter
     int relax_nmax;				// number of max ionic iter
+    int md_nstep;               // number of md steps
     double mixing_beta;		// 0 : no_mixing
 	int printe;
 	//int chg_extrap;	// mohan add 2011-03-13, xiaohui modify 2015-02-01
diff --git a/source/module_base/global_variable.cpp b/source/module_base/global_variable.cpp
@@ -44,6 +44,7 @@ double PRESSURE = 0.0;
 std::string	RELAX_METHOD = "bfgs";
 std::string  OUT_LEVEL = "ie";
 int		RELAX_NMAX = 20;
+int     MD_NSTEP = 20;
 int 	SCF_NMAX = 50;
 
 std::string	BASIS_TYPE = "pw"; //xiaohui add 2013-09-01
diff --git a/source/module_base/global_variable.h b/source/module_base/global_variable.h
@@ -48,6 +48,7 @@ extern std::string	OUT_LEVEL;
 
 extern int		RELAX_NMAX;				// 8.3
 extern int 		SCF_NMAX;				// 8.4
+extern int      MD_NSTEP;
 
 extern std::string	BASIS_TYPE; //xiaohui add 2013-09-01
 extern std::string	KS_SOLVER; //xiaohui add 2013-09-01
diff --git a/source/module_md/Langevin.cpp b/source/module_md/Langevin.cpp
@@ -83,6 +83,6 @@ void Langevin::post_force()
 
 void Langevin::temp_target()
 {
-    double delta = (double)(step_ + step_rst_) / GlobalV::RELAX_NMAX;
+    double delta = (double)(step_ + step_rst_) / GlobalV::MD_NSTEP;
     t_target = mdp.md_tfirst + delta * (mdp.md_tlast - mdp.md_tfirst);
 }
diff --git a/source/module_md/MD_parameters.h b/source/module_md/MD_parameters.h
@@ -10,6 +10,7 @@ class MD_parameters
 	{
 		md_restart = 0;
 		md_type = 1;
+        md_nstep = 10;
 		md_dt = 1;
 		md_tfirst = 0;
 		md_tlast = -1;
@@ -38,6 +39,7 @@ class MD_parameters
 	};
     ~MD_parameters(){};
 
+    int md_nstep;                 // md nstep
     bool md_restart;              // 1: restart MD, 0: no restart MD
 	int md_type;                  // -1: FIRE, 0: NVE, 1: NVT NHC, 2: LGV, 3: NVT ADS, 4: MSST 
     double md_dt;                 // Time increment (hbar/E_hartree)
diff --git a/source/module_md/NVT_NHC.cpp b/source/module_md/NVT_NHC.cpp
@@ -235,7 +235,7 @@ void NVT_NHC::integrate()
 
 void NVT_NHC::temp_target()
 {
-    double delta = (double)(step_ + step_rst_) / GlobalV::RELAX_NMAX;
+    double delta = (double)(step_ + step_rst_) / GlobalV::MD_NSTEP;
     t_target = mdp.md_tfirst + delta * (mdp.md_tlast - mdp.md_tfirst);
 }
 
diff --git a/source/module_md/driver_classic.cpp b/source/module_md/driver_classic.cpp
@@ -60,7 +60,7 @@ void Driver_classic::convert(UnitCell_pseudo &ucell_c)
     GlobalV::OUT_LEVEL = INPUT.out_level;
     GlobalV::SEARCH_RADIUS = max(INPUT.search_radius,(INPUT.mdp.lj_rcut+2)*ModuleBase::ANGSTROM_AU);
 	GlobalV::SEARCH_PBC = INPUT.search_pbc;
-    GlobalV::RELAX_NMAX = INPUT.relax_nmax;
+    GlobalV::MD_NSTEP = INPUT.mdp.md_nstep;
 
 	GlobalV::CAL_FORCE = INPUT.cal_force;
     GlobalV::FORCE_THR = INPUT.force_thr;
diff --git a/source/module_md/run_md_classic.cpp b/source/module_md/run_md_classic.cpp
@@ -57,7 +57,7 @@ void Run_MD_CLASSIC::classic_md_line(void)
     }
 
     // md cycle
-    while ( (verlet->step_ + verlet->step_rst_) <= GlobalV::RELAX_NMAX && !verlet->stop )
+    while ( (verlet->step_ + verlet->step_rst_) <= GlobalV::MD_NSTEP && !verlet->stop )
     {
         if(verlet->step_ == 0)
         {
diff --git a/source/src_io/write_input.cpp b/source/src_io/write_input.cpp
@@ -158,6 +158,7 @@ void Input::Print(const std::string &fn)const
 
 	ofs << "\n#Parameters (9.Molecular dynamics)" << std::endl;
 	ModuleBase::GlobalFunc::OUTP(ofs,"md_type",mdp.md_type,"choose ensemble");
+    ModuleBase::GlobalFunc::OUTP(ofs,"md_nstep",mdp.md_nstep,"md steps");
 	ModuleBase::GlobalFunc::OUTP(ofs,"md_ensolver",mdp.md_ensolver,"choose potential");
 	ModuleBase::GlobalFunc::OUTP(ofs,"md_dt",mdp.md_dt,"time step");
 	ModuleBase::GlobalFunc::OUTP(ofs,"md_mnhc",mdp.md_mnhc,"number of Nose-Hoover chains");
diff --git a/source/src_lcao/run_md_lcao.cpp b/source/src_lcao/run_md_lcao.cpp
@@ -114,7 +114,7 @@ void Run_MD_LCAO::opt_ions(ModuleESolver::ESolver *p_esolver)
     }
 
     // md cycle
-    while ((verlet->step_ + verlet->step_rst_) <= GlobalV::RELAX_NMAX && !verlet->stop)
+    while ((verlet->step_ + verlet->step_rst_) <= GlobalV::MD_NSTEP && !verlet->stop)
     {
         if(verlet->step_ == 0)
         {
diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp
@@ -69,7 +69,7 @@ void Run_MD_PW::md_ions_pw(ModuleESolver::ESolver *p_esolver)
     }
 
     // md cycle
-    while ( (verlet->step_ + verlet->step_rst_) <= GlobalV::RELAX_NMAX && !verlet->stop)
+    while ( (verlet->step_ + verlet->step_rst_) <= GlobalV::MD_NSTEP && !verlet->stop)
     {
         if(verlet->step_ == 0)
         {
diff --git a/tests/integrate/120_PW_KP_MD_FIRE/INPUT b/tests/integrate/120_PW_KP_MD_FIRE/INPUT
@@ -11,7 +11,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		pw
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/120_PW_KP_MD_NVE/INPUT b/tests/integrate/120_PW_KP_MD_NVE/INPUT
@@ -11,7 +11,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		pw
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/120_PW_KP_MD_NVT/INPUT b/tests/integrate/120_PW_KP_MD_NVT/INPUT
@@ -12,7 +12,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		pw
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/170_PW_MD_1O/INPUT b/tests/integrate/170_PW_MD_1O/INPUT
@@ -11,7 +11,7 @@ scf_nmax			50
 scf_thr_rho             1.0e-8
 
 basis_type		pw
-relax_nmax           3
+md_nstep           3
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/170_PW_MD_2O/INPUT b/tests/integrate/170_PW_MD_2O/INPUT
@@ -11,7 +11,7 @@ scf_nmax			50
 scf_thr_rho             1.0e-8
 
 basis_type		pw
-relax_nmax           3
+md_nstep           3
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/220_NO_KP_MD_FIRE/INPUT b/tests/integrate/220_NO_KP_MD_FIRE/INPUT
@@ -11,7 +11,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		lcao
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/220_NO_KP_MD_NVE/INPUT b/tests/integrate/220_NO_KP_MD_NVE/INPUT
@@ -11,7 +11,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		lcao
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/220_NO_KP_MD_NVT/INPUT b/tests/integrate/220_NO_KP_MD_NVT/INPUT
@@ -12,7 +12,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		lcao
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/230_NO_KP_MD_TD/INPUT b/tests/integrate/230_NO_KP_MD_TD/INPUT
@@ -15,7 +15,7 @@ smearing_sigma			0.02
 
 basis_type		lcao
 gamma_only		0
-relax_nmax			1	
+md_nstep			1	
 
 scf_thr_rho			1.0e-6
 
diff --git a/tests/integrate/270_NO_MD_1O/INPUT b/tests/integrate/270_NO_MD_1O/INPUT
@@ -11,7 +11,7 @@ scf_nmax			50
 scf_thr_rho             1.0e-6
 
 basis_type		lcao
-relax_nmax           3
+md_nstep           3
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/270_NO_MD_2O/INPUT b/tests/integrate/270_NO_MD_2O/INPUT
@@ -11,7 +11,7 @@ scf_nmax			50
 scf_thr_rho             1.0e-6
 
 basis_type		lcao
-relax_nmax           3
+md_nstep           3
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/320_NO_GO_MD_FIRE/INPUT b/tests/integrate/320_NO_GO_MD_FIRE/INPUT
@@ -11,7 +11,7 @@ ecutwfc			20
 scf_nmax			20
 
 basis_type		lcao
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/320_NO_GO_MD_NVE/INPUT b/tests/integrate/320_NO_GO_MD_NVE/INPUT
@@ -12,7 +12,7 @@ scf_nmax			20
 
 scf_thr_rho         1E-7
 basis_type		lcao
-relax_nmax           1
+md_nstep           1
 
 cal_stress          1
 stress_thr      1e-6
diff --git a/tests/integrate/320_NO_GO_MD_NVT/INPUT b/tests/integrate/320_NO_GO_MD_NVT/INPUT
diff --git a/tests/integrate/601_NO_TDDFT_N2_occ/INPUT b/tests/integrate/601_NO_TDDFT_N2_occ/INPUT
diff --git a/tests/integrate/601_NO_TDDFT_N2_vel/INPUT b/tests/integrate/601_NO_TDDFT_N2_vel/INPUT
diff --git a/tests/integrate/701_LJ_Ar/INPUT b/tests/integrate/701_LJ_Ar/INPUT
