fixed increasing memory usage with SHAKE and DD

With domain decompostion SHAKE would be reinitialized every DD step.
This is now only done at initialization. Fixes #899

Change-Id: I4bcb162fa97271f602c5733ba04c7314456fcfa4

diff --git a/src/mdlib/constr.c b/src/mdlib/constr.c
index 815076e60f91221c8f6c10fa9fdefe2a84e64eac..94abc70af7d517fe6330ee33dcf85caa4c5d86a5 100644 (file)
--- a/src/mdlib/constr.c
+++ b/src/mdlib/constr.c
@@ -773,8 +773,6 @@ void set_constraints(struct gmx_constr *constr,
                 constr->lagr_nalloc = over_alloc_dd(ncons);
                 srenew(constr->lagr,constr->lagr_nalloc);
             }
-
-            constr->shaked = shake_init();
         }
     }
 
@@ -1035,6 +1033,8 @@ gmx_constr_t init_constraints(FILE *fplog,
             {
                 please_cite(fplog,"Barth95a");
             }
+
+            constr->shaked = shake_init();
         }
     }