Remove unnecessary #if GMX_MPI in pme code

Change-Id: I1c645c84b229258527d4c40edb055a706189c2bf

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 83ad4561728acce16534e75d5f3214cd5baa82d5..4ba4204237b0498a3508534ccd9aadff85a1ac12 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -385,23 +385,17 @@ PmeAtomComm::PmeAtomComm(MPI_Comm   PmeMpiCommunicator,
 static void
 init_overlap_comm(pme_overlap_t *  ol,
                   int              norder,
-#if GMX_MPI
                   MPI_Comm         comm,
-#endif
                   int              nnodes,
                   int              nodeid,
                   int              ndata,
                   int              commplainsize)
 {
     gmx_bool         bCont;
-#if GMX_MPI
-    MPI_Status       stat;
 
     ol->mpi_comm = comm;
-#endif
-
-    ol->nnodes = nnodes;
-    ol->nodeid = nodeid;
+    ol->nnodes   = nnodes;
+    ol->nodeid   = nodeid;
 
     /* Linear translation of the PME grid won't affect reciprocal space
      * calculations, so to optimize we only interpolate "upwards",
@@ -493,6 +487,7 @@ init_overlap_comm(pme_overlap_t *  ol,
 
 #if GMX_MPI
     /* Communicate the buffer sizes to receive */
+    MPI_Status       stat;
     for (size_t b = 0; b < ol->comm_data.size(); b++)
     {
         MPI_Sendrecv(&ol->send_size, 1, MPI_INT, ol->comm_data[b].send_id, b,
@@ -616,13 +611,14 @@ gmx_pme_t *gmx_pme_init(const t_commrec         *cr,
     pme->nnodes_major        = numPmeDomains.x;
     pme->nnodes_minor        = numPmeDomains.y;
 
-#if GMX_MPI
     if (numPmeDomains.x*numPmeDomains.y > 1)
     {
         pme->mpi_comm = cr->mpi_comm_mygroup;
 
+#if GMX_MPI
         MPI_Comm_rank(pme->mpi_comm, &pme->nodeid);
         MPI_Comm_size(pme->mpi_comm, &pme->nnodes);
+#endif
         if (pme->nnodes != numPmeDomains.x*numPmeDomains.y)
         {
             gmx_incons("PME rank count mismatch");
@@ -632,40 +628,33 @@ gmx_pme_t *gmx_pme_init(const t_commrec         *cr,
     {
         pme->mpi_comm = MPI_COMM_NULL;
     }
-#endif
 
     if (pme->nnodes == 1)
     {
-#if GMX_MPI
         pme->mpi_comm_d[0] = MPI_COMM_NULL;
         pme->mpi_comm_d[1] = MPI_COMM_NULL;
-#endif
-        pme->ndecompdim   = 0;
-        pme->nodeid_major = 0;
-        pme->nodeid_minor = 0;
+        pme->ndecompdim    = 0;
+        pme->nodeid_major  = 0;
+        pme->nodeid_minor  = 0;
     }
     else
     {
         if (numPmeDomains.y == 1)
         {
-#if GMX_MPI
             pme->mpi_comm_d[0] = pme->mpi_comm;
             pme->mpi_comm_d[1] = MPI_COMM_NULL;
-#endif
-            pme->ndecompdim   = 1;
-            pme->nodeid_major = pme->nodeid;
-            pme->nodeid_minor = 0;
+            pme->ndecompdim    = 1;
+            pme->nodeid_major  = pme->nodeid;
+            pme->nodeid_minor  = 0;
 
         }
         else if (numPmeDomains.x == 1)
         {
-#if GMX_MPI
             pme->mpi_comm_d[0] = MPI_COMM_NULL;
             pme->mpi_comm_d[1] = pme->mpi_comm;
-#endif
-            pme->ndecompdim   = 1;
-            pme->nodeid_major = 0;
-            pme->nodeid_minor = pme->nodeid;
+            pme->ndecompdim    = 1;
+            pme->nodeid_major  = 0;
+            pme->nodeid_minor  = pme->nodeid;
         }
         else
         {
@@ -788,9 +777,7 @@ gmx_pme_t *gmx_pme_init(const t_commrec         *cr,
      * but we do need the overlap in x because of the communication order.
      */
     init_overlap_comm(&pme->overlap[0], pme->pme_order,
-#if GMX_MPI
                       pme->mpi_comm_d[0],
-#endif
                       pme->nnodes_major, pme->nodeid_major,
                       pme->nkx,
                       (div_round_up(pme->nky, pme->nnodes_minor)+pme->pme_order)*(pme->nkz+pme->pme_order-1));
@@ -800,9 +787,7 @@ gmx_pme_t *gmx_pme_init(const t_commrec         *cr,
      * extra for the offset. That's what the (+1)*pme->nkz is for.
      */
     init_overlap_comm(&pme->overlap[1], pme->pme_order,
-#if GMX_MPI
                       pme->mpi_comm_d[1],
-#endif
                       pme->nnodes_minor, pme->nodeid_minor,
                       pme->nky,
                       (div_round_up(pme->nkx, pme->nnodes_major)+pme->pme_order+1)*pme->nkz);
@@ -1226,12 +1211,10 @@ int gmx_pme_do(struct gmx_pme_t *pme,
                 wrap_periodic_pmegrid(pme, grid);
 
                 /* sum contributions to local grid from other nodes */
-#if GMX_MPI
                 if (pme->nnodes > 1)
                 {
                     gmx_sum_qgrid_dd(pme, grid, GMX_SUM_GRID_FORWARD);
                 }
-#endif
 
                 copy_pmegrid_to_fftgrid(pme, grid, fftgrid, grid_index);
             }
@@ -1334,12 +1317,10 @@ int gmx_pme_do(struct gmx_pme_t *pme,
         if (bBackFFT)
         {
             /* distribute local grid to all nodes */
-#if GMX_MPI
             if (pme->nnodes > 1)
             {
                 gmx_sum_qgrid_dd(pme, grid, GMX_SUM_GRID_BACKWARD);
             }
-#endif
 
             unwrap_periodic_pmegrid(pme, grid);
         }
@@ -1486,12 +1467,10 @@ int gmx_pme_do(struct gmx_pme_t *pme,
                     {
                         wrap_periodic_pmegrid(pme, grid);
                         /* sum contributions to local grid from other nodes */
-#if GMX_MPI
                         if (pme->nnodes > 1)
                         {
                             gmx_sum_qgrid_dd(pme, grid, GMX_SUM_GRID_FORWARD);
                         }
-#endif
                         copy_pmegrid_to_fftgrid(pme, grid, fftgrid, grid_index);
                     }
                     wallcycle_stop(wcycle, ewcPME_SPREAD);
@@ -1604,12 +1583,10 @@ int gmx_pme_do(struct gmx_pme_t *pme,
                     } /*#pragma omp parallel*/
 
                     /* distribute local grid to all nodes */
-#if GMX_MPI
                     if (pme->nnodes > 1)
                     {
                         gmx_sum_qgrid_dd(pme, grid, GMX_SUM_GRID_BACKWARD);
                     }
-#endif
 
                     unwrap_periodic_pmegrid(pme, grid);
 

diff --git a/src/gromacs/ewald/pme_grid.cpp b/src/gromacs/ewald/pme_grid.cpp
index 2f1b16d720e6a66a57d2bc297fb5f177b7d5bfd6..a3e42e9c635090293061133079f93aae8b36a556 100644 (file)
--- a/src/gromacs/ewald/pme_grid.cpp
+++ b/src/gromacs/ewald/pme_grid.cpp
@@ -65,9 +65,11 @@
  */
 #define GMX_CACHE_SEP 64
 
-#if GMX_MPI
-void gmx_sum_qgrid_dd(struct gmx_pme_t *pme, real *grid, int direction)
+void gmx_sum_qgrid_dd(gmx_pme_t *pme,
+                      real      *grid,
+                      const int  direction)
 {
+#if GMX_MPI
     pme_overlap_t *overlap;
     int            send_index0, send_nindex;
     int            recv_index0, recv_nindex;
@@ -231,8 +233,14 @@ void gmx_sum_qgrid_dd(struct gmx_pme_t *pme, real *grid, int direction)
             }
         }
     }
+#else  // GMX_MPI
+    GMX_UNUSED_VALUE(pme);
+    GMX_UNUSED_VALUE(grid);
+    GMX_UNUSED_VALUE(direction);
+
+    GMX_RELEASE_ASSERT(false, "gmx_sum_qgrid_dd() should not be called without MPI");
+#endif // GMX_MPI
 }
-#endif
 
 
 int copy_pmegrid_to_fftgrid(const gmx_pme_t *pme, const real *pmegrid, real *fftgrid, int grid_index)

diff --git a/src/gromacs/ewald/pme_grid.h b/src/gromacs/ewald/pme_grid.h
index 52fd095ca4032df1e8c78bd7ac4a220dda525071..d14f84cb30852af787497f67cb40e0141963a03a 100644 (file)
--- a/src/gromacs/ewald/pme_grid.h
+++ b/src/gromacs/ewald/pme_grid.h
@@ -36,8 +36,6 @@
 #ifndef GMX_EWALD_PME_GRID_H
 #define GMX_EWALD_PME_GRID_H
 
-#include "config.h"
-
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
@@ -58,10 +56,8 @@ constexpr int c_pmeNeighborUnitcellCount = 2*c_pmeMaxUnitcellShift + 1;
 struct pmegrid_t;
 struct pmegrids_t;
 
-#if GMX_MPI
 void
 gmx_sum_qgrid_dd(gmx_pme_t *pme, real *grid, int direction);
-#endif
 
 int
 copy_pmegrid_to_fftgrid(const gmx_pme_t *pme, const real *pmegrid, real *fftgrid, int grid_index);

diff --git a/src/gromacs/ewald/pme_internal.h b/src/gromacs/ewald/pme_internal.h
index 4f56d7607e0914fe9b7a0e6de13a7d0ed489eca8..ee88e0ed28f19f05c1de9f2a5cc1dab8d9ddf678 100644 (file)
--- a/src/gromacs/ewald/pme_internal.h
+++ b/src/gromacs/ewald/pme_internal.h
@@ -131,9 +131,7 @@ struct pme_grid_comm_t
 /*! \brief Data structure for grid overlap communication in a single dimension */
 struct pme_overlap_t
 {
-#if GMX_MPI
     MPI_Comm                     mpi_comm;       //!< MPI communcator
-#endif
     int                          nnodes;         //!< Number of ranks
     int                          nodeid;         //!< Unique rank identifcator
     std::vector<int>             s2g0;           //!< The local interpolation grid start