Merge 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 3cf36b09c8db16dfb5a94aa063e65e42ebdfc4e8..f26a124b856396bbdd62bcf543164be205a632e6 100644 (file)
--- a/src/mdlib/domdec.c
+++ b/src/mdlib/domdec.c
@@ -41,6 +41,7 @@
 #include "force.h"
 #include "pme.h"
 #include "pull.h"
+#include "pull_rotation.h"
 #include "gmx_wallcycle.h"
 #include "mdrun.h"
 #include "nsgrid.h"
@@ -53,7 +54,7 @@
 #ifdef GMX_LIB_MPI
 #include <mpi.h>
 #endif
-#ifdef GMX_THREADS
+#ifdef GMX_THREAD_MPI
 #include "tmpi.h"
 #endif
 
@@ -1481,7 +1482,7 @@ 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 +1564,7 @@ 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 +1757,7 @@ 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:
@@ -1857,7 +1858,7 @@ static void write_dd_grid_pdb(const char *fn,gmx_large_int_t step,
                 }
                 else
                 {
-                    if (dd->nc[d] > 1 && d < ddbox->npbcdim)
+                    if (d < ddbox->npbcdim && dd->nc[d] > 1)
                     {
                         tric[d][i] = box[i][d]/box[i][i];
                     }
@@ -4132,7 +4133,7 @@ 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 +5202,12 @@ 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 +5216,19 @@ 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 +7994,7 @@ 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)
             {
@@ -8600,6 +8603,13 @@ void dd_partition_system(FILE            *fplog,
         /* Update the local pull groups */
         dd_make_local_pull_groups(dd,ir->pull,mdatoms);
     }
+    
+    if (ir->bRot)
+    {
+        /* Update the local rotation groups */
+        dd_make_local_rotation_groups(dd,ir->rot);
+    }
+
 
     add_dd_statistics(dd);