Merge pull request #967 from Qianruipku/hotfix

fix a bug that different cores have different scale that make MD stuck

Author: dyzheng

source/module_md/FIRE.cpp

@@ -64,6 +64,7 @@ void FIRE::first_half()
     }
 #ifdef __MPI
     MPI_Bcast(pos , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
+    MPI_Bcast(vel , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
 #endif
 
     ucell.update_pos_tau(pos);

source/module_md/MD_func.cpp

@@ -75,8 +75,6 @@ void MD_func::kinetic_stress(
 //   This function calculates the classical kinetic energy of atoms
 //   and its contribution to stress.
 //----------------------------------------------------------------------------
-	if(GlobalV::MY_RANK==0) //only first rank do md
-	{
 	kinetic = MD_func::GetAtomKE(unit_in.nat, vel, allmass);
 
 	ModuleBase::matrix temp;
@@ -107,7 +105,6 @@ void MD_func::kinetic_stress(
 			}
 		}
 	}
-	}
 }
 
 // Read Velocity from STRU liuyu 2021-09-24

source/module_md/MSST.cpp

@@ -78,8 +78,6 @@ void MSST::first_half()
     const int sd = mdp.msst_direction;
     const double dthalf = 0.5 * mdp.md_dt;
     double vol;
-    if( GlobalV::MY_RANK == 0 )
-    {
     energy_ = potential + kinetic;
 
     // propagate the time derivative of volume 1/2 step
@@ -118,9 +116,9 @@ void MSST::first_half()
     {
         pos[i] += vel[i] * mdp.md_dt;
     }
-    }
 #ifdef __MPI
     MPI_Bcast(pos , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
+    MPI_Bcast(vel , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
 #endif
 
     ucell.update_pos_tau(pos);
@@ -142,8 +140,6 @@ void MSST::second_half()
 
     const int sd = mdp.msst_direction;
     const double dthalf = 0.5 * mdp.md_dt;
-    if( GlobalV::MY_RANK == 0 )
-    {
     energy_ = potential + kinetic;
 
     // propagate velocities 1/2 step
@@ -158,7 +154,6 @@ void MSST::second_half()
 
     // calculate Lagrangian position
     lag_pos -= mdp.msst_vel * ucell.omega / v0 * mdp.md_dt;
-    }
 
     ModuleBase::timer::tick("MSST", "second_half");
 }

source/module_md/verlet.cpp

@@ -89,6 +89,7 @@ void Verlet::first_half()
     }
 #ifdef __MPI
     MPI_Bcast(pos , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
+    MPI_Bcast(vel , ucell.nat*3,MPI_DOUBLE,0,MPI_COMM_WORLD);
 #endif
 
     ucell.update_pos_tau(pos);
@@ -98,7 +99,6 @@ void Verlet::first_half()
 
 void Verlet::second_half()
 {
-    if(GlobalV::MY_RANK==0) //only first rank do md
     for(int i=0; i<ucell.nat; ++i)
     {
         for(int k=0; k<3; ++k)