Fix issue in input.cpp

ECP-copa · Feb 5, 2018 · 05679ec · 05679ec
1 parent fbe8b07
commit 05679ec
Showing 1 changed file with 66 additions and 0 deletions.
diff --git a/src/input.cpp b/src/input.cpp
@@ -475,6 +475,38 @@ void Input::create_lattice(Comm* comm) {
     // zero out momentum of the whole system afterwards, to eliminate
     // drift (bad for energy statistics)
 
+    for(T_INT iz=iz_start; iz<=iz_end; iz++) {
+      T_FLOAT ztmp = lattice_constant * (iz+lattice_offset_z);
+      for(T_INT iy=iy_start; iy<=iy_end; iy++) {
+        T_FLOAT ytmp = lattice_constant * (iy+lattice_offset_y);
+        for(T_INT ix=ix_start; ix<=ix_end; ix++) {
+          T_FLOAT xtmp = lattice_constant * (ix+lattice_offset_x);
+          if((xtmp >= s.sub_domain_lo_x) &&
+             (ytmp >= s.sub_domain_lo_y) &&
+             (ztmp >= s.sub_domain_lo_z) &&
+             (xtmp <  s.sub_domain_hi_x) &&
+             (ytmp <  s.sub_domain_hi_y) &&
+             (ztmp <  s.sub_domain_hi_z) ) {
+            n++;
+          }
+        }
+      }
+    }
+    system->grow(n);
+    System s = *system;
+    h_x = Kokkos::create_mirror_view(s.x);
+    h_v = Kokkos::create_mirror_view(s.v);
+    h_q = Kokkos::create_mirror_view(s.q);
+    h_type = Kokkos::create_mirror_view(s.type);
+    h_id = Kokkos::create_mirror_view(s.id);
+
+    n = 0;
+
+    // Initialize system using the equivalent of the LAMMPS
+    // velocity geom option, i.e. uniform random kinetic energies.
+    // zero out momentum of the whole system afterwards, to eliminate
+    // drift (bad for energy statistics)
+
     for(T_INT iz=iz_start; iz<=iz_end; iz++) {
       T_FLOAT ztmp = lattice_constant * (iz+lattice_offset_z);
       for(T_INT iy=iy_start; iy<=iy_end; iy++) {
@@ -575,6 +607,40 @@ void Input::create_lattice(Comm* comm) {
     // zero out momentum of the whole system afterwards, to eliminate
     // drift (bad for energy statistics)
 
+    for(T_INT iz=iz_start; iz<=iz_end; iz++) {
+      for(T_INT iy=iy_start; iy<=iy_end; iy++) {
+        for(T_INT ix=ix_start; ix<=ix_end; ix++) {
+          for(int k = 0; k<4; k++) {
+            T_FLOAT xtmp = lattice_constant * (1.0*ix+basis[k][0]);
+            T_FLOAT ytmp = lattice_constant * (1.0*iy+basis[k][1]);
+            T_FLOAT ztmp = lattice_constant * (1.0*iz+basis[k][2]);
+            if((xtmp >= s.sub_domain_lo_x) &&
+               (ytmp >= s.sub_domain_lo_y) &&
+               (ztmp >= s.sub_domain_lo_z) &&
+               (xtmp <  s.sub_domain_hi_x) &&
+               (ytmp <  s.sub_domain_hi_y) &&
+               (ztmp <  s.sub_domain_hi_z) ) {
+              n++;
+            }
+          }
+        }
+      }
+    }
+    system->grow(n);
+    System s = *system;
+    h_x = Kokkos::create_mirror_view(s.x);
+    h_v = Kokkos::create_mirror_view(s.v);
+    h_q = Kokkos::create_mirror_view(s.q);
+    h_type = Kokkos::create_mirror_view(s.type);
+    h_id = Kokkos::create_mirror_view(s.id);
+
+    n = 0;
+
+    // Initialize system using the equivalent of the LAMMPS
+    // velocity geom option, i.e. uniform random kinetic energies.
+    // zero out momentum of the whole system afterwards, to eliminate
+    // drift (bad for energy statistics)
+
     for(T_INT iz=iz_start; iz<=iz_end; iz++) {
       for(T_INT iy=iy_start; iy<=iy_end; iy++) {
         for(T_INT ix=ix_start; ix<=ix_end; ix++) {