Fix: update kinetic energy when all atoms are fixed (#5729)

* Fix: update kinetic energy when all atoms are fixed * fix wrong order
deepmodeling · Dec 14, 2024 · 89df0f2 · 89df0f2
1 parent e35b4bf
commit 89df0f2
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/source/module_md/md_func.cpp b/source/module_md/md_func.cpp
@@ -453,6 +453,7 @@ double current_temp(double& kinetic,
 {
     if (3 * natom == frozen_freedom)
     {
+        kinetic = 0.0;
         return 0.0;
     }
     else