Pint: Fix memory leak for centroid constraints

cp2k · Aug 22, 2019 · b70f537 · b70f537
1 parent 7f3c9bc
commit b70f537
Showing 1 changed file with 7 additions and 1 deletion.
diff --git a/src/motion/pint_methods.F b/src/motion/pint_methods.F
@@ -140,7 +140,8 @@ MODULE pint_methods
                                               rep_env_create
    USE replica_types,                   ONLY: rep_env_release,&
                                               replica_env_type
-   USE simpar_types,                    ONLY: create_simpar_type
+   USE simpar_types,                    ONLY: create_simpar_type,&
+                                              release_simpar_type
 #include "../base/base_uses.f90"
 
    IMPLICIT NONE
@@ -754,6 +755,11 @@ SUBROUTINE pint_release(pint_env)
             DEALLOCATE (pint_env%rtmp_natom)
             DEALLOCATE (pint_env%propagator)
 
+            IF (pint_env%simpar%constraint) THEN
+               DEALLOCATE(pint_env%atoms_constraints)
+            END IF
+            CALL release_simpar_type(pint_env%simpar)
+
             IF (pint_env%harm_integrator == integrate_exact) THEN
                DEALLOCATE (pint_env%wsinex)
                DEALLOCATE (pint_env%iwsinex)