FIX BUG: init f12 for sw each step

brucefan1983 · Nov 19, 2024 · d90bed4 · d90bed4
1 parent 91a5eda
commit d90bed4
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/src/force/ilp_tmd_sw.cu b/src/force/ilp_tmd_sw.cu
@@ -1447,6 +1447,10 @@ void ILP_TMD_SW::compute_ilp(
   ilp_data.f12y.fill(0);
   ilp_data.f12z.fill(0);
 
+  sw2_data.f12x.fill(0);
+  sw2_data.f12y.fill(0);
+  sw2_data.f12z.fill(0);
+
   double *g_fx = force_per_atom.data();
   double *g_fy = force_per_atom.data() + number_of_atoms;
   double *g_fz = force_per_atom.data() + number_of_atoms * 2;