Merge remote-tracking branch 'gerrit/release-4-5-patches' into release-4-6

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

diff --git a/src/mdlib/domdec.c b/src/mdlib/domdec.c
index b9fed1d2683ffeae60b297676a4dce0b07ec0717..abed24fd224a3d9d4e818ef2d49db8cb2dbe12ea 100644 (file)
--- a/src/mdlib/domdec.c
+++ b/src/mdlib/domdec.c
@@ -1481,7 +1481,7 @@ void dd_collect_state(gmx_domdec_t *dd,
     }
     for(est=0; est<estNR; est++)
     {
-        if (EST_DISTR(est) && state_local->flags & (1<<est))
+        if (EST_DISTR(est) && (state_local->flags & (1<<est)))
         {
             switch (est) {
             case estX:
@@ -1563,7 +1563,7 @@ static void dd_realloc_state(t_state *state,rvec **f,int nalloc)
     
     for(est=0; est<estNR; est++)
     {
-        if (EST_DISTR(est) && state->flags & (1<<est))
+        if (EST_DISTR(est) && (state->flags & (1<<est)))
         {
             switch(est) {
             case estX:
@@ -1756,7 +1756,7 @@ static void dd_distribute_state(gmx_domdec_t *dd,t_block *cgs,
     }
     for(i=0; i<estNR; i++)
     {
-        if (EST_DISTR(i) && state_local->flags & (1<<i))
+        if (EST_DISTR(i) && (state_local->flags & (1<<i)))
         {
             switch (i) {
             case estX:
@@ -4132,7 +4132,7 @@ static void rotate_state_atom(t_state *state,int a)
 
     for(est=0; est<estNR; est++)
     {
-        if (EST_DISTR(est) && state->flags & (1<<est)) {
+        if (EST_DISTR(est) && (state->flags & (1<<est))) {
             switch (est) {
             case estX:
                 /* Rotate the complete state; for a rectangular box only */
@@ -5201,11 +5201,12 @@ static void dd_print_load_verbose(gmx_domdec_t *dd)
 static void make_load_communicator(gmx_domdec_t *dd,MPI_Group g_all,
                                    int dim_ind,ivec loc)
 {
-    MPI_Group g_row;
+    MPI_Group g_row = MPI_GROUP_EMPTY;
     MPI_Comm  c_row;
     int  dim,i,*rank;
     ivec loc_c;
     gmx_domdec_root_t *root;
+    gmx_bool bPartOfGroup = FALSE;
     
     dim = dd->dim[dim_ind];
     copy_ivec(loc,loc_c);
@@ -5214,18 +5215,19 @@ static void make_load_communicator(gmx_domdec_t *dd,MPI_Group g_all,
     {
         loc_c[dim] = i;
         rank[i] = dd_index(dd->nc,loc_c);
+        if (rank[i] == dd->rank)
+        {
+            /* This process is part of the group */
+            bPartOfGroup = TRUE;
+        }
+    }
+    if (bPartOfGroup)
+    {
+        MPI_Group_incl(g_all,dd->nc[dim],rank,&g_row);
     }
-    /* Here we create a new group, that does not necessarily
-     * include our process. But MPI_Comm_create needs to be
-     * called by all the processes in the original communicator.
-     * Calling MPI_Group_free afterwards gives errors, so I assume
-     * also the group is needed by all processes. (B. Hess)
-     */
-    MPI_Group_incl(g_all,dd->nc[dim],rank,&g_row);
     MPI_Comm_create(dd->mpi_comm_all,g_row,&c_row);
-    if (c_row != MPI_COMM_NULL)
+    if (bPartOfGroup)
     {
-        /* This process is part of the group */
         dd->comm->mpi_comm_load[dim_ind] = c_row;
         if (dd->comm->eDLB != edlbNO)
         {
@@ -7991,7 +7993,7 @@ static void dd_sort_state(gmx_domdec_t *dd,int ePBC,
     /* Reorder the state */
     for(i=0; i<estNR; i++)
     {
-        if (EST_DISTR(i) && state->flags & (1<<i))
+        if (EST_DISTR(i) && (state->flags & (1<<i)))
         {
             switch (i)
             {