fix stuck in out_chg (deepmodeling#5603)

Qianruipku · Fisherd99 · commit fb98146396f1 · 2025-04-01T04:49:20.000+08:00
diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp b/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp
@@ -355,7 +355,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const
 	// send the Barrier command.
 	if(GlobalV::MY_POOL!=0) 
 	{
-		MPI_Barrier(MPI_COMM_WORLD);
 		return;
 	}
 
@@ -407,8 +406,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const
 
 	delete[] zpiece;	
 
-	MPI_Barrier(MPI_COMM_WORLD);
-
 	return;
 }
 #endif
diff --git a/source/module_io/write_cube.cpp b/source/module_io/write_cube.cpp
@@ -35,7 +35,7 @@ void ModuleIO::write_vdata_palgrid(
     // reduce
     std::vector<double> data_xyz_full(nxyz);    // data to be written
 #ifdef __MPI    // reduce to rank 0
-    if (my_pool == 0)
+    if (my_pool == 0 && GlobalV::MY_STOGROUP == 0)
     {
         pgrid.reduce(data_xyz_full.data(), data);
     }
diff --git a/tests/integrate/107_PW_OK/INPUT b/tests/integrate/107_PW_OK/INPUT
@@ -11,6 +11,7 @@ pseudo_dir	../../PP_ORB
 ecutwfc			20
 scf_thr			1e-8
 scf_nmax		100
+kpar           2
 
 out_chg         1
 dft_functional  scan	

Original file line number	Diff line number	Diff line change
`@@ -355,7 +355,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const`
`355`	`355`	`// send the Barrier command.`
`356`	`356`	`if(GlobalV::MY_POOL!=0)`
`357`	`357`	`{`
`358`		`- MPI_Barrier(MPI_COMM_WORLD);`
`359`	`358`	`return;`
`360`	`359`	`}`
`361`	`360`
`@@ -407,8 +406,6 @@ void Parallel_Grid::reduce(double* rhotot, const double* const rhoin)const`
`407`	`406`
`408`	`407`	`delete[] zpiece;`
`409`	`408`
`410`		`- MPI_Barrier(MPI_COMM_WORLD);`
`411`		`-`
`412`	`409`	`return;`
`413`	`410`	`}`
`414`	`411`	`#endif`
Original file line number	Diff line number	Diff line change
`@@ -35,7 +35,7 @@ void ModuleIO::write_vdata_palgrid(`
`35`	`35`	`// reduce`
`36`	`36`	`std::vector<double> data_xyz_full(nxyz); // data to be written`
`37`	`37`	`#ifdef __MPI // reduce to rank 0`
`38`		`- if (my_pool == 0)`
	`38`	`+ if (my_pool == 0 && GlobalV::MY_STOGROUP == 0)`
`39`	`39`	`{`
`40`	`40`	`pgrid.reduce(data_xyz_full.data(), data);`
`41`	`41`	`}`