Merge pull request #1187 from Qianruipku/hotfix

Fix: Scan error when MPI_threads larger than nz

Author: Qianruipku

source/module_base/tool_quit.cpp

@@ -129,24 +129,41 @@ void WARNING_QUIT(const std::string &file,const std::string &description)
 }
 
 
-//Input judgement and communicate , if any judgement is true, do WARNING_QUIT
-void CHECK_WARNING_QUIT(bool error_in, const std::string &file,const std::string &description)
+//Check and print warning information for all cores.
+//Maybe in the future warning.log should be replaced by error.log.
+void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::string &description)
 {
-	int error = (int)error_in;
 #ifdef __NORMAL
 // only for UT, do nothing here
 #else
-#ifdef __MPI
-	int error_max = error;
-	MPI_Reduce(&error, &error_max, 1, MPI_INT, MPI_MAX, 0, MPI_COMM_WORLD);
-	MPI_Bcast(&error_max, 1, MPI_INT, 0, MPI_COMM_WORLD);
-	error = error_max;
-#endif
-#endif
-	if(error)
+	if(error_in)
 	{
-		WARNING_QUIT(file, description);
+		//All cores will print inforamtion
+		std::cout.clear();
+		if(!GlobalV::ofs_running.is_open()) 
+		{
+			std::string logfile = GlobalV::global_out_dir + "running_" + GlobalV::CALCULATION + ".log";
+			GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
+		}
+		if(!GlobalV::ofs_warning.is_open()) 
+		{
+			std::string warningfile = 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 : " << GlobalV::global_out_dir << "warning.log" << std::endl;
+		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+		GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << 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(0);
 	}
+#endif
+	return;
 }
 
 }

source/module_base/tool_quit.h

@@ -49,7 +49,7 @@ void WARNING_QUIT(const std::string &file, const std::string &description);
  * @param file The file where warning happens
  * @param description The warning information
  */
-void CHECK_WARNING_QUIT(bool error, const std::string &file,const std::string &description);
+void CHECK_WARNING_QUIT(const bool error, const std::string &file,const std::string &description);
 
 } // namespace ModuleBase
 

source/module_hamilt/ks_pw/meta_pw.cpp

@@ -65,11 +65,13 @@ void Meta<OperatorPW>::act
             }
 
             wfcpw->recip2real(porter, porter, ik);
-
-            const double* pvk = &(this->vk[0](current_spin, 0));
-            for (int ir = 0; ir < this->vk->nc; ir++)
+            if(this->vk->nc != 0)
             {
-                porter[ir] *= pvk[ir];
+                const double* pvk = &(this->vk[0](current_spin, 0));
+                for (int ir = 0; ir < this->vk->nc; ir++)
+                {
+                    porter[ir] *= pvk[ir];
+                }
             }
             wfcpw->real2recip(porter, porter, ik);
 

source/module_pw/pw_basis.cpp

@@ -94,9 +94,10 @@ void PW_Basis::getstartgr()
 /// 
 void PW_Basis::collect_local_pw()
 {
-   delete[] this->gg; this->gg = new double[this->npw];
-   delete[] this->gdirect; this->gdirect = new ModuleBase::Vector3<double>[this->npw];
-   delete[] this->gcar; this->gcar = new ModuleBase::Vector3<double>[this->npw];
+    if(this->npw <= 0) return;
+    delete[] this->gg; this->gg = new double[this->npw];
+    delete[] this->gdirect; this->gdirect = new ModuleBase::Vector3<double>[this->npw];
+    delete[] this->gcar; this->gcar = new ModuleBase::Vector3<double>[this->npw];
 
     ModuleBase::Vector3<double> f;
     for(int ig = 0 ; ig < this-> npw ; ++ig)
@@ -128,6 +129,7 @@ void PW_Basis::collect_local_pw()
 /// 
 void PW_Basis::collect_uniqgg()
 {
+    if(this->npw <= 0) return;
     delete[] this->ig2igg; this->ig2igg = new int [this->npw];
     int *sortindex = new int [this->npw];
     double *tmpgg = new double [this->npw];

source/module_pw/pw_basis_k.cpp

@@ -69,8 +69,6 @@ void PW_Basis_K::setupIndGk()
     //count npwk
     this->npwk_max = 0;
     delete[] this->npwk; this->npwk = new int [this->nks];
-    //minimun npw, only for check
-    int npwk_min = this->npw;
     for (int ik = 0; ik < this->nks; ik++)
     {
         int ng = 0;
@@ -83,22 +81,16 @@ void PW_Basis_K::setupIndGk()
             }
         }
         this->npwk[ik] = ng;
-        if(ng == 0)
-        {
-            std::cout<<"Some proc has no plane waves. You can reduce the number of proc to avoid waste!"<<std::endl;
-        }
+        ModuleBase::CHECK_WARNING_QUIT((ng == 0), "pw_basis_k.cpp", "Current core has no plane waves! Please reduce the cores.");
         if ( this->npwk_max < ng)
         {
             this->npwk_max = ng;
         }
-        if ( npwk_min > ng)
-        {
-            npwk_min = ng;
-        }
     }
-    ModuleBase::CHECK_WARNING_QUIT((npwk_min==0), "PW_Basis_K::setupIndGk", "some cores have no plane waves!");
+    
 
     //get igl2isz_k and igl2ig_k
+    if(this->npwk_max <= 0) return;
     delete[] igl2isz_k; this->igl2isz_k = new int [this->nks * this->npwk_max];
     delete[] igl2ig_k; this->igl2ig_k = new int [this->nks * this->npwk_max];
     for (int ik = 0; ik < this->nks; ik++)
@@ -140,6 +132,7 @@ void PW_Basis_K::setuptransform()
 
 void PW_Basis_K::collect_local_pw()
 {
+    if(this->npwk_max <= 0) return;
     delete[] gk2;
     delete[] gcar;
     this->gk2 = new double[this->npwk_max * this->nks];

source/module_pw/pw_distributeg.cpp

@@ -25,6 +25,7 @@ void PW_Basis::distribute_g()
     {
         ModuleBase::WARNING_QUIT("divide", "No such division type.");
     }
+    ModuleBase::CHECK_WARNING_QUIT((this->npw == 0), "pw_distributeg.cpp", "Current core has no plane waves! Please reduce the cores.");
     ModuleBase::timer::tick(this->classname, "distributeg");
     return;
 }

tests/integrate/101_PW_15_lowz/INPUT

@@ -7,19 +7,20 @@ nbands			6
 symmetry		1
 pseudo_dir      ../tools/PP_ORB/
 pseudo_type     upf201
+dft_functional  scan
 
 #Parameters (2.Iteration)
 ecutwfc			20
 scf_thr				1e-9
-scf_nmax			1
+scf_nmax			2
 
 
 #Parameters (3.Basis)
 basis_type		pw
 
 #Parameters (4.Smearing)
 smearing_method		gauss
-smearing_sigma			0.002
+smearing_sigma		0.002
 
 #Parameters (5.Mixing)
 mixing_type		pulay

tests/integrate/101_PW_15_lowz/result.ref

@@ -1,3 +1,3 @@
-etotref -1.407077993281502
-etotperatomref -0.7035389966
-totaltimeref 0.15155
+etotref -0.03063241935806423
+etotperatomref -0.0153162097
+totaltimeref