fix energy bug for multi-gpu

brucefan1983 · Jun 30, 2024 · 0350774 · 0350774
1 parent 6cd079f
commit 0350774
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/force/nep3_multigpu.cu b/src/force/nep3_multigpu.cu
@@ -1004,7 +1004,7 @@ static __global__ void find_descriptor(
 
  apply_ann_one_layer(
  annmb.dim, annmb.num_neurons1, annmb.w0[t1], annmb.b0[t1], annmb.w1[t1], annmb.b1, q, F, Fp);
- g_pe[n1] += F;
+ g_pe[n1] = F;
 
  for (int d = 0; d < annmb.dim; ++d) {
  g_Fp[d * N + n1] = Fp[d] * paramb.q_scaler[d];