Fixing Kokkos bugs

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14580 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/KOKKOS/modify_kokkos.cpp

@@ -43,14 +43,14 @@ void ModifyKokkos::setup(int vflag)
   if (update->whichflag == 1)
     for (int i = 0; i < nfix; i++) {
       atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);
-      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
       fix[i]->setup(vflag);
+      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
     }
   else if (update->whichflag == 2)
     for (int i = 0; i < nfix; i++) {
       atomKK->sync(fix[i]->execution_space,fix[i]->datamask_read);
-      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
       fix[i]->min_setup(vflag);
+      atomKK->modified(fix[i]->execution_space,fix[i]->datamask_modify);
     }
 }
 
@@ -65,17 +65,17 @@ void ModifyKokkos::setup_pre_exchange()
     for (int i = 0; i < n_pre_exchange; i++) {
       atomKK->sync(fix[list_pre_exchange[i]]->execution_space,
                    fix[list_pre_exchange[i]]->datamask_read);
+      fix[list_pre_exchange[i]]->setup_pre_exchange();
       atomKK->modified(fix[list_pre_exchange[i]]->execution_space,
                        fix[list_pre_exchange[i]]->datamask_modify);
-      fix[list_pre_exchange[i]]->setup_pre_exchange();
     }
   else if (update->whichflag == 2)
     for (int i = 0; i < n_min_pre_exchange; i++) {
       atomKK->sync(fix[list_min_pre_exchange[i]]->execution_space,
                    fix[list_min_pre_exchange[i]]->datamask_read);
+      fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();
       atomKK->modified(fix[list_min_pre_exchange[i]]->execution_space,
                        fix[list_min_pre_exchange[i]]->datamask_modify);
-      fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();
     }
 }
 
@@ -90,17 +90,17 @@ void ModifyKokkos::setup_pre_neighbor()
     for (int i = 0; i < n_pre_neighbor; i++) {
       atomKK->sync(fix[list_pre_neighbor[i]]->execution_space,
                    fix[list_pre_neighbor[i]]->datamask_read);
+      fix[list_pre_neighbor[i]]->setup_pre_neighbor();
       atomKK->modified(fix[list_pre_neighbor[i]]->execution_space,
                        fix[list_pre_neighbor[i]]->datamask_modify);
-      fix[list_pre_neighbor[i]]->setup_pre_neighbor();
     }
   else if (update->whichflag == 2)
     for (int i = 0; i < n_min_pre_neighbor; i++) {
       atomKK->sync(fix[list_min_pre_neighbor[i]]->execution_space,
                    fix[list_min_pre_neighbor[i]]->datamask_read);
+      fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();
       atomKK->modified(fix[list_min_pre_neighbor[i]]->execution_space,
                        fix[list_min_pre_neighbor[i]]->datamask_modify);
-      fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();
     }
 }
 
@@ -115,17 +115,17 @@ void ModifyKokkos::setup_pre_force(int vflag)
     for (int i = 0; i < n_pre_force; i++) {
       atomKK->sync(fix[list_pre_force[i]]->execution_space,
                    fix[list_pre_force[i]]->datamask_read);
+      fix[list_pre_force[i]]->setup_pre_force(vflag);
       atomKK->modified(fix[list_pre_force[i]]->execution_space,
                        fix[list_pre_force[i]]->datamask_modify);
-      fix[list_pre_force[i]]->setup_pre_force(vflag);
     }
   else if (update->whichflag == 2)
     for (int i = 0; i < n_min_pre_force; i++) {
       atomKK->sync(fix[list_min_pre_force[i]]->execution_space,
                    fix[list_min_pre_force[i]]->datamask_read);
+      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
       atomKK->modified(fix[list_min_pre_force[i]]->execution_space,
                        fix[list_min_pre_force[i]]->datamask_modify);
-      fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
     }
 }
 
@@ -138,9 +138,9 @@ void ModifyKokkos::initial_integrate(int vflag)
   for (int i = 0; i < n_initial_integrate; i++) {
     atomKK->sync(fix[list_initial_integrate[i]]->execution_space,
                  fix[list_initial_integrate[i]]->datamask_read);
+    fix[list_initial_integrate[i]]->initial_integrate(vflag);
     atomKK->modified(fix[list_initial_integrate[i]]->execution_space,
                      fix[list_initial_integrate[i]]->datamask_modify);
-    fix[list_initial_integrate[i]]->initial_integrate(vflag);
   }
 }
 
@@ -153,9 +153,9 @@ void ModifyKokkos::post_integrate()
   for (int i = 0; i < n_post_integrate; i++) {
     atomKK->sync(fix[list_post_integrate[i]]->execution_space,
                  fix[list_post_integrate[i]]->datamask_read);
+    fix[list_post_integrate[i]]->post_integrate();
     atomKK->modified(fix[list_post_integrate[i]]->execution_space,
                      fix[list_post_integrate[i]]->datamask_modify);
-    fix[list_post_integrate[i]]->post_integrate();
   }
 }
 
@@ -168,9 +168,9 @@ void ModifyKokkos::pre_exchange()
   for (int i = 0; i < n_pre_exchange; i++) {
     atomKK->sync(fix[list_pre_exchange[i]]->execution_space,
                  fix[list_pre_exchange[i]]->datamask_read);
+    fix[list_pre_exchange[i]]->pre_exchange();
     atomKK->modified(fix[list_pre_exchange[i]]->execution_space,
                      fix[list_pre_exchange[i]]->datamask_modify);
-    fix[list_pre_exchange[i]]->pre_exchange();
   }
 }
 
@@ -183,9 +183,9 @@ void ModifyKokkos::pre_neighbor()
   for (int i = 0; i < n_pre_neighbor; i++) {
     atomKK->sync(fix[list_pre_neighbor[i]]->execution_space,
                  fix[list_pre_neighbor[i]]->datamask_read);
+    fix[list_pre_neighbor[i]]->pre_neighbor();
     atomKK->modified(fix[list_pre_neighbor[i]]->execution_space,
                      fix[list_pre_neighbor[i]]->datamask_modify);
-    fix[list_pre_neighbor[i]]->pre_neighbor();
   }
 }
 
@@ -198,9 +198,9 @@ void ModifyKokkos::pre_force(int vflag)
   for (int i = 0; i < n_pre_force; i++) {
     atomKK->sync(fix[list_pre_force[i]]->execution_space,
                  fix[list_pre_force[i]]->datamask_read);
+    fix[list_pre_force[i]]->pre_force(vflag);
     atomKK->modified(fix[list_pre_force[i]]->execution_space,
                      fix[list_pre_force[i]]->datamask_modify);
-    fix[list_pre_force[i]]->pre_force(vflag);
   }
 }
 
@@ -213,9 +213,9 @@ void ModifyKokkos::post_force(int vflag)
   for (int i = 0; i < n_post_force; i++) {
     atomKK->sync(fix[list_post_force[i]]->execution_space,
                  fix[list_post_force[i]]->datamask_read);
+    fix[list_post_force[i]]->post_force(vflag);
     atomKK->modified(fix[list_post_force[i]]->execution_space,
                      fix[list_post_force[i]]->datamask_modify);
-    fix[list_post_force[i]]->post_force(vflag);
   }
 }
 
@@ -228,9 +228,9 @@ void ModifyKokkos::final_integrate()
   for (int i = 0; i < n_final_integrate; i++) {
     atomKK->sync(fix[list_final_integrate[i]]->execution_space,
                  fix[list_final_integrate[i]]->datamask_read);
+    fix[list_final_integrate[i]]->final_integrate();
     atomKK->modified(fix[list_final_integrate[i]]->execution_space,
                      fix[list_final_integrate[i]]->datamask_modify);
-    fix[list_final_integrate[i]]->final_integrate();
   }
 }
 
@@ -245,9 +245,9 @@ void ModifyKokkos::end_of_step()
     if (update->ntimestep % end_of_step_every[i] == 0) {
       atomKK->sync(fix[list_end_of_step[i]]->execution_space,
                    fix[list_end_of_step[i]]->datamask_read);
+      fix[list_end_of_step[i]]->end_of_step();
       atomKK->modified(fix[list_end_of_step[i]]->execution_space,
                        fix[list_end_of_step[i]]->datamask_modify);
-      fix[list_end_of_step[i]]->end_of_step();
     }
 }
 
@@ -263,9 +263,9 @@ double ModifyKokkos::thermo_energy()
   for (int i = 0; i < n_thermo_energy; i++) {
     atomKK->sync(fix[list_thermo_energy[i]]->execution_space,
                  fix[list_thermo_energy[i]]->datamask_read);
+    energy += fix[list_thermo_energy[i]]->compute_scalar();
     atomKK->modified(fix[list_thermo_energy[i]]->execution_space,
                      fix[list_thermo_energy[i]]->datamask_modify);
-    energy += fix[list_thermo_energy[i]]->compute_scalar();
   }
   return energy;
 }
@@ -279,9 +279,9 @@ void ModifyKokkos::post_run()
   for (int i = 0; i < nfix; i++) {
     atomKK->sync(fix[i]->execution_space,
                  fix[i]->datamask_read);
+    fix[i]->post_run();
     atomKK->modified(fix[i]->execution_space,
                      fix[i]->datamask_modify);
-    fix[i]->post_run();
   }
 }
 
@@ -294,9 +294,9 @@ void ModifyKokkos::setup_pre_force_respa(int vflag, int ilevel)
   for (int i = 0; i < n_pre_force; i++) {
     atomKK->sync(fix[list_pre_force[i]]->execution_space,
                  fix[list_pre_force[i]]->datamask_read);
+    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);
     atomKK->modified(fix[list_pre_force[i]]->execution_space,
                      fix[list_pre_force[i]]->datamask_modify);
-    fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);
   }
 }
 
@@ -309,10 +309,10 @@ void ModifyKokkos::initial_integrate_respa(int vflag, int ilevel, int iloop)
   for (int i = 0; i < n_initial_integrate_respa; i++) {
     atomKK->sync(fix[list_initial_integrate_respa[i]]->execution_space,
                  fix[list_initial_integrate_respa[i]]->datamask_read);
-    atomKK->modified(fix[list_initial_integrate_respa[i]]->execution_space,
-                     fix[list_initial_integrate_respa[i]]->datamask_modify);
     fix[list_initial_integrate_respa[i]]->
       initial_integrate_respa(vflag,ilevel,iloop);
+    atomKK->modified(fix[list_initial_integrate_respa[i]]->execution_space,
+                     fix[list_initial_integrate_respa[i]]->datamask_modify);
   }
 }
 
@@ -325,9 +325,9 @@ void ModifyKokkos::post_integrate_respa(int ilevel, int iloop)
   for (int i = 0; i < n_post_integrate_respa; i++) {
     atomKK->sync(fix[list_post_integrate_respa[i]]->execution_space,
                  fix[list_post_integrate_respa[i]]->datamask_read);
+    fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,iloop);
     atomKK->modified(fix[list_post_integrate_respa[i]]->execution_space,
                      fix[list_post_integrate_respa[i]]->datamask_modify);
-    fix[list_post_integrate_respa[i]]->post_integrate_respa(ilevel,iloop);
   }
 }
 
@@ -340,9 +340,9 @@ void ModifyKokkos::pre_force_respa(int vflag, int ilevel, int iloop)
   for (int i = 0; i < n_pre_force_respa; i++) {
     atomKK->sync(fix[list_pre_force_respa[i]]->execution_space,
                  fix[list_pre_force_respa[i]]->datamask_read);
+    fix[list_pre_force_respa[i]]->pre_force_respa(vflag,ilevel,iloop);
     atomKK->modified(fix[list_pre_force_respa[i]]->execution_space,
                      fix[list_pre_force_respa[i]]->datamask_modify);
-    fix[list_pre_force_respa[i]]->pre_force_respa(vflag,ilevel,iloop);
   }
 }
 
@@ -355,9 +355,9 @@ void ModifyKokkos::post_force_respa(int vflag, int ilevel, int iloop)
   for (int i = 0; i < n_post_force_respa; i++) {
     atomKK->sync(fix[list_post_force_respa[i]]->execution_space,
                  fix[list_post_force_respa[i]]->datamask_read);
+    fix[list_post_force_respa[i]]->post_force_respa(vflag,ilevel,iloop);
     atomKK->modified(fix[list_post_force_respa[i]]->execution_space,
                      fix[list_post_force_respa[i]]->datamask_modify);
-    fix[list_post_force_respa[i]]->post_force_respa(vflag,ilevel,iloop);
   }
 }
 
@@ -370,9 +370,9 @@ void ModifyKokkos::final_integrate_respa(int ilevel, int iloop)
   for (int i = 0; i < n_final_integrate_respa; i++) {
     atomKK->sync(fix[list_final_integrate_respa[i]]->execution_space,
                  fix[list_final_integrate_respa[i]]->datamask_read);
+    fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel,iloop);
     atomKK->modified(fix[list_final_integrate_respa[i]]->execution_space,
                      fix[list_final_integrate_respa[i]]->datamask_modify);
-    fix[list_final_integrate_respa[i]]->final_integrate_respa(ilevel,iloop);
   }
 }
 
@@ -385,9 +385,9 @@ void ModifyKokkos::min_pre_exchange()
   for (int i = 0; i < n_min_pre_exchange; i++) {
     atomKK->sync(fix[list_min_pre_exchange[i]]->execution_space,
                  fix[list_min_pre_exchange[i]]->datamask_read);
+    fix[list_min_pre_exchange[i]]->min_pre_exchange();
     atomKK->modified(fix[list_min_pre_exchange[i]]->execution_space,
                      fix[list_min_pre_exchange[i]]->datamask_modify);
-    fix[list_min_pre_exchange[i]]->min_pre_exchange();
   }
 }
 
@@ -400,9 +400,9 @@ void ModifyKokkos::min_pre_neighbor()
   for (int i = 0; i < n_min_pre_neighbor; i++) {
     atomKK->sync(fix[list_min_pre_neighbor[i]]->execution_space,
                  fix[list_min_pre_neighbor[i]]->datamask_read);
+    fix[list_min_pre_neighbor[i]]->min_pre_neighbor();
     atomKK->modified(fix[list_min_pre_neighbor[i]]->execution_space,
                      fix[list_min_pre_neighbor[i]]->datamask_modify);
-    fix[list_min_pre_neighbor[i]]->min_pre_neighbor();
   }
 }
 
@@ -415,9 +415,9 @@ void ModifyKokkos::min_pre_force(int vflag)
   for (int i = 0; i < n_min_pre_force; i++) {
     atomKK->sync(fix[list_min_pre_force[i]]->execution_space,
                  fix[list_min_pre_force[i]]->datamask_read);
+    fix[list_min_pre_force[i]]->min_pre_force(vflag);
     atomKK->modified(fix[list_min_pre_force[i]]->execution_space,
                      fix[list_min_pre_force[i]]->datamask_modify);
-    fix[list_min_pre_force[i]]->min_pre_force(vflag);
   }
 }
 
@@ -430,9 +430,9 @@ void ModifyKokkos::min_post_force(int vflag)
   for (int i = 0; i < n_min_post_force; i++) {
     atomKK->sync(fix[list_min_post_force[i]]->execution_space,
                  fix[list_min_post_force[i]]->datamask_read);
+    fix[list_min_post_force[i]]->min_post_force(vflag);
     atomKK->modified(fix[list_min_post_force[i]]->execution_space,
                      fix[list_min_post_force[i]]->datamask_modify);
-    fix[list_min_post_force[i]]->min_post_force(vflag);
   }
 }
 
@@ -450,9 +450,9 @@ double ModifyKokkos::min_energy(double *fextra)
   for (int i = 0; i < n_min_energy; i++) {
     ifix = list_min_energy[i];
     atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);
-    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
     eng += fix[ifix]->min_energy(&fextra[index]);
     index += fix[ifix]->min_dof();
+    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
   }
   return eng;
 }
@@ -466,9 +466,9 @@ void ModifyKokkos::min_store()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
+    fix[list_min_energy[i]]->min_store();
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
-    fix[list_min_energy[i]]->min_store();
   }
 }
 
@@ -481,9 +481,9 @@ void ModifyKokkos::min_clearstore()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
+    fix[list_min_energy[i]]->min_clearstore();
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
-    fix[list_min_energy[i]]->min_clearstore();
   }
 }
 
@@ -492,9 +492,9 @@ void ModifyKokkos::min_pushstore()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
+    fix[list_min_energy[i]]->min_pushstore();
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
-    fix[list_min_energy[i]]->min_pushstore();
   }
 }
 
@@ -503,9 +503,9 @@ void ModifyKokkos::min_popstore()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
+    fix[list_min_energy[i]]->min_popstore();
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
-    fix[list_min_energy[i]]->min_popstore();
   }
 }
 
@@ -521,9 +521,9 @@ void ModifyKokkos::min_step(double alpha, double *hextra)
   for (int i = 0; i < n_min_energy; i++) {
     ifix = list_min_energy[i];
     atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);
-    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
     fix[ifix]->min_step(alpha,&hextra[index]);
     index += fix[ifix]->min_dof();
+    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
   }
 }
 
@@ -540,10 +540,10 @@ double ModifyKokkos::max_alpha(double *hextra)
   for (int i = 0; i < n_min_energy; i++) {
     ifix = list_min_energy[i];
     atomKK->sync(fix[ifix]->execution_space,fix[ifix]->datamask_read);
-    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
     double alpha_one = fix[ifix]->max_alpha(&hextra[index]);
     alpha = MIN(alpha,alpha_one);
     index += fix[ifix]->min_dof();
+    atomKK->modified(fix[ifix]->execution_space,fix[ifix]->datamask_modify);
   }
   return alpha;
 }
@@ -558,9 +558,9 @@ int ModifyKokkos::min_dof()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
+    ndof += fix[list_min_energy[i]]->min_dof();
     atomKK->modified(fix[list_min_energy[i]]->execution_space,
                      fix[list_min_energy[i]]->datamask_modify);
-    ndof += fix[list_min_energy[i]]->min_dof();
   }
   return ndof;
 }
@@ -576,10 +576,10 @@ int ModifyKokkos::min_reset_ref()
   for (int i = 0; i < n_min_energy; i++) {
     atomKK->sync(fix[list_min_energy[i]]->execution_space,
                  fix[list_min_energy[i]]->datamask_read);
-    atomKK->modified(fix[list_min_energy[i]]->execution_space,
-                     fix[list_min_energy[i]]->datamask_modify);
     itmp = fix[list_min_energy[i]]->min_reset_ref();
     if (itmp) itmpall = 1;
+    atomKK->modified(fix[list_min_energy[i]]->execution_space,
+                     fix[list_min_energy[i]]->datamask_modify);
   }
   return itmpall;
 }