Made mdrun more verbose about PME split
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 31 May 2012 11:26:20 +0000 (21:26 +1000)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 31 May 2012 11:27:46 +0000 (21:27 +1000)
Change-Id: Ieda0ba5dcf08260cf94ad9aefd8937e067f2c6e2

src/mdlib/domdec_setup.c

index b6d001cde82992ad17d57c547483fc5e37ade8be..5d814683f9ecaee6bd9a707cdb263c6dc71326c0 100644 (file)
@@ -712,15 +712,26 @@ real dd_choose_grid(FILE *fplog,
                 if (cr->nnodes <= 10)
                 {
                     cr->npmenodes = 0;
+                    if (fplog)
+                    {
+                        fprintf(fplog,"Using %d separate PME nodes, as there are too few total\n nodes for efficient splitting\n",cr->npmenodes);
+                    }
                 }
                 else
                 {
                     cr->npmenodes = guess_npme(fplog,mtop,ir,box,cr->nnodes);
+                    if (fplog)
+                    {
+                        fprintf(fplog,"Using %d separate PME nodes, as guessed by mdrun\n",cr->npmenodes);
+                    }
                 }
             }
-            if (fplog)
+            else
             {
-                fprintf(fplog,"Using %d separate PME nodes\n",cr->npmenodes);
+                if (fplog)
+                {
+                    fprintf(fplog,"Using %d separate PME nodes, per user request\n",cr->npmenodes);
+                }
             }
         }