Merge release-5-0 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 ea2e7a6d42ea38854f796c72d98d8d594cbd5c3b..4a2646df2d11b389e57fff3dd97121fde8118271 100644 (file)
--- a/src/gromacs/mdlib/domdec.c
+++ b/src/gromacs/mdlib/domdec.c
@@ -45,14 +45,11 @@
 #include <assert.h>
 
 #include "typedefs.h"
-#include "gromacs/utility/smalloc.h"
-#include "gmx_fatal.h"
-#include "gmx_fatal_collective.h"
-#include "vec.h"
+#include "network.h"
+#include "gromacs/math/vec.h"
 #include "domdec.h"
 #include "domdec_network.h"
 #include "nrnb.h"
-#include "pbc.h"
 #include "chargegroup.h"
 #include "constr.h"
 #include "mdatoms.h"
@@ -62,7 +59,7 @@
 #include "mdrun.h"
 #include "nsgrid.h"
 #include "shellfc.h"
-#include "mtop_util.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gmx_ga2la.h"
 #include "macros.h"
 #include "nbnxn_search.h"
@@ -70,16 +67,21 @@
 #include "gmx_omp_nthreads.h"
 #include "gpu_utils.h"
 
-#include "gromacs/fileio/futil.h"
+#include "gromacs/utility/futil.h"
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/imd/imd.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/pulling/pull.h"
+#include "gromacs/pulling/pull_rotation.h"
+#include "gromacs/swap/swapcoords.h"
 #include "gromacs/timing/wallcycle.h"
+#include "gromacs/utility/basenetwork.h"
+#include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/gmxmpi.h"
-#include "gromacs/swap/swapcoords.h"
 #include "gromacs/utility/qsort_threadsafe.h"
-#include "gromacs/pulling/pull.h"
-#include "gromacs/pulling/pull_rotation.h"
-#include "gromacs/imd/imd.h"
+#include "gromacs/utility/smalloc.h"
 
 #define DDRANK(dd, rank)    (rank)
 #define DDMASTERRANK(dd)   (dd->masterrank)
@@ -1939,7 +1941,7 @@ static void write_dd_grid_pdb(const char *fn, gmx_int64_t step,
         snew(grid_r, 2*dd->nnodes);
     }
 
-    dd_gather(dd, 2*sizeof(rvec), grid_s[0], DDMASTER(dd) ? grid_r[0] : NULL);
+    dd_gather(dd, 2*sizeof(rvec), grid_s, DDMASTER(dd) ? grid_r : NULL);
 
     if (DDMASTER(dd))
     {