Only call calc_fit_gradients when atom groups have explicit gradients

Colvars · Oct 15, 2024 · b56df96 · b56df96
1 parent f9ade46
commit b56df96
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/src/colvarcomp.cpp b/src/colvarcomp.cpp
@@ -533,8 +533,10 @@ void colvar::cvc::calc_Jacobian_derivative()
 
 void colvar::cvc::calc_fit_gradients()
 {
-  for (size_t ig = 0; ig < atom_groups.size(); ig++) {
-    atom_groups[ig]->calc_fit_gradients();
+  if (is_enabled(f_cvc_explicit_gradient)) {
+    for (size_t ig = 0; ig < atom_groups.size(); ig++) {
+      atom_groups[ig]->calc_fit_gradients();
+    }
   }
 }