Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / domdec.c

diff --git a/src/gromacs/mdlib/domdec.c b/src/gromacs/mdlib/domdec.c
index 8d2fdb7f4a66a96c87c9db8052c3ee49cd97adca..250d859a2a681b4a258246accc2f6c45d9d4d267 100644 (file)
--- a/src/gromacs/mdlib/domdec.c
+++ b/src/gromacs/mdlib/domdec.c
@@ -2721,10 +2721,18 @@ static real cellsize_min_dlb(gmx_domdec_comm_t *comm, int dim_ind, int dim)
 
     cellsize_min = comm->cellsize_min[dim];
 
-    if (!comm->bVacDLBNoLimit && comm->bPMELoadBalDLBLimits)
+    if (!comm->bVacDLBNoLimit)
     {
-        cellsize_min = max(cellsize_min,
-                           comm->PMELoadBal_max_cutoff/comm->cd[dim_ind].np_dlb);
+        /* The cut-off might have changed, e.g. by PME load balacning,
+         * from the value used to set comm->cellsize_min, so check it.
+         */
+        cellsize_min = max(cellsize_min, comm->cutoff/comm->cd[dim_ind].np_dlb);
+
+        if (comm->bPMELoadBalDLBLimits)
+        {
+            /* Check for the cut-off limit set by the PME load balancing */
+            cellsize_min = max(cellsize_min, comm->PMELoadBal_max_cutoff/comm->cd[dim_ind].np_dlb);
+        }
     }
 
     return cellsize_min;