allow arbitrary order in hybrid/overlay for #20 and #24

mir-group · Jun 27, 2023 · 4f15c4a · 4f15c4a
1 parent 0e38b3d
commit 4f15c4a
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/pair_allegro.cpp b/pair_allegro.cpp
@@ -203,7 +203,7 @@ void PairAllegro<precision>::coeff(int narg, char **arg) {
     model = torch::jit::freeze(model);
   }
 
-  
+
   // In PyTorch >=1.11, this is now set_fusion_strategy
   torch::jit::FusionStrategy strategy;
   strategy = {{torch::jit::FusionBehavior::DYNAMIC, 10}};
@@ -470,9 +470,9 @@ void PairAllegro<precision>::compute(int eflag, int vflag){
   for(int ii = 0; ii < ntotal; ii++){
     int i = ilist[ii];
 
-    f[i][0] = forces[i][0];
-    f[i][1] = forces[i][1];
-    f[i][2] = forces[i][2];
+    f[i][0] += forces[i][0];
+    f[i][1] += forces[i][1];
+    f[i][2] += forces[i][2];
     if (eflag_atom && ii < inum) eatom[i] = atomic_energies[i][0];
     if(ii < inum) eng_vdwl += atomic_energies[i][0];
   }

diff --git a/pair_allegro_kokkos.cpp b/pair_allegro_kokkos.cpp
@@ -306,9 +306,9 @@ void PairAllegroKokkos<precision>::compute(int eflag_in, int vflag_in)
   Kokkos::parallel_reduce("Allegro: store forces",
       Kokkos::RangePolicy<DeviceType>(0, ignum),
       KOKKOS_LAMBDA(const int i, double &eng_vdwl){
-        f(i,0) = d_forces(i,0);
-        f(i,1) = d_forces(i,1);
-        f(i,2) = d_forces(i,2);
+        f(i,0) += d_forces(i,0);
+        f(i,1) += d_forces(i,1);
+        f(i,2) += d_forces(i,2);
         if(eflag_atom && i < inum){
           d_eatom(i) = d_atomic_energy(i);
         }