Merge branch release-2018

[alexxy/gromacs.git] / src / gromacs / pulling / pull.cpp

diff --git a/src/gromacs/pulling/pull.cpp b/src/gromacs/pulling/pull.cpp
index c24d9018db46eb9cfde4f065d4b90756cb699e82..9806b4f9c531f36efdb2b5747a005c2b696dd3d2 100644 (file)
--- a/src/gromacs/pulling/pull.cpp
+++ b/src/gromacs/pulling/pull.cpp
@@ -938,10 +938,13 @@ static double get_pull_coord_deviation(struct pull_t *pull,
 
     pcrd = &pull->coord[coord_ind];
 
-    get_pull_coord_distance(pull, coord_ind, pbc);
-
+    /* Update the reference value before computing the distance,
+     * since it is used in the distance computation with periodic pulling.
+     */
     update_pull_coord_reference_value(pcrd, coord_ind, t);
 
+    get_pull_coord_distance(pull, coord_ind, pbc);
+
     /* Determine the deviation */
     dev = pcrd->value - pcrd->value_ref;
 
@@ -1674,7 +1677,7 @@ void apply_external_pull_coord_force(struct pull_t        *pull,
         calc_pull_coord_vector_force(pcrd);
 
         /* Add the forces for this coordinate to the total virial and force */
-        if (forceWithVirial->computeVirial_)
+        if (forceWithVirial->computeVirial_ && pull->comm.isMasterRank)
         {
             matrix virial = { { 0 } };
             add_virial_coord(virial, pcrd);
@@ -1838,10 +1841,10 @@ void dd_make_local_pull_groups(const t_commrec *cr, struct pull_t *pull, t_mdato
         ga2la = nullptr;
     }
 
-    /* We always make the master node participate, such that it can do i/o
-     * and to simplify MC type extensions people might have.
+    /* We always make the master node participate, such that it can do i/o,
+     * add the virial and to simplify MC type extensions people might have.
      */
-    bMustParticipate = (comm->bParticipateAll || dd == nullptr || DDMASTER(dd));
+    bMustParticipate = (comm->bParticipateAll || comm->isMasterRank);
 
     for (g = 0; g < pull->ngroup; g++)
     {
@@ -1850,6 +1853,8 @@ void dd_make_local_pull_groups(const t_commrec *cr, struct pull_t *pull, t_mdato
         make_local_pull_group(ga2la, &pull->group[g],
                               0, md->homenr);
 
+        GMX_ASSERT(bMustParticipate || dd != nullptr, "Either all ranks (including this rank) participate, or we use DD and need to have access to dd here");
+
         /* We should participate if we have pull or pbc atoms */
         if (!bMustParticipate &&
             (pull->group[g].nat_loc > 0 ||
@@ -2480,18 +2485,24 @@ init_pull(FILE *fplog, const pull_params_t *pull_params, const t_inputrec *ir,
     comm = &pull->comm;
 
 #if GMX_MPI
-    /* Use a sub-communicator when we have more than 32 ranks */
+    /* Use a sub-communicator when we have more than 32 ranks, but not
+     * when we have an external pull potential, since then the external
+     * potential provider expects each rank to have the coordinate.
+     */
     comm->bParticipateAll = (cr == nullptr || !DOMAINDECOMP(cr) ||
                              cr->dd->nnodes <= 32 ||
+                             pull->numCoordinatesWithExternalPotential > 0 ||
                              getenv("GMX_PULL_PARTICIPATE_ALL") != nullptr);
     /* This sub-commicator is not used with comm->bParticipateAll,
      * so we can always initialize it to NULL.
      */
     comm->mpi_comm_com    = MPI_COMM_NULL;
     comm->nparticipate    = 0;
+    comm->isMasterRank    = (cr == nullptr || MASTER(cr));
 #else
     /* No MPI: 1 rank: all ranks pull */
     comm->bParticipateAll = TRUE;
+    comm->isMasterRank    = true;
 #endif
     comm->bParticipate    = comm->bParticipateAll;
     comm->setup_count     = 0;