move calculation of number of neighbors to Neighbor class

this allows reusing the code in the ImbalanceNeigh class

src/finish.cpp

@@ -479,62 +479,25 @@ void Finish::end(int flag)
       mesg += "\n";
     }
 
-    // find a non-skip neighbor list containing half pairwise interactions
+    tmp = neighbor->get_nneigh_half();
-    // count neighbors in that list for stats purposes
+    if (tmp > 0) {
-    // allow it to be Kokkos neigh list as well
+      stats(1,&tmp,&ave,&max,&min,10,histo);
-
+      if (me == 0) {
-    for (m = 0; m < neighbor->old_nrequest; m++)
+        mesg += fmt::format("Neighs:    {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
-      if (neighbor->old_requests[m]->half &&
+        mesg += "Histogram:";
-          neighbor->old_requests[m]->skip == 0 &&
+        for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
-          neighbor->lists[m] && neighbor->lists[m]->numneigh) break;
+        mesg += "\n";
-
+      }
-    nneigh = 0;
-    if (m < neighbor->old_nrequest) {
-      if (!neighbor->lists[m]->kokkos) {
-        int inum = neighbor->lists[m]->inum;
-        int *ilist = neighbor->lists[m]->ilist;
-        int *numneigh = neighbor->lists[m]->numneigh;
-        for (i = 0; i < inum; i++)
-          nneigh += numneigh[ilist[i]];
-      } else if (lmp->kokkos) nneigh = lmp->kokkos->neigh_count(m);
     }
 
-    tmp = nneigh;
+    tmp = neighbor->get_nneigh_full();
-    stats(1,&tmp,&ave,&max,&min,10,histo);
+    if (tmp > 0) {
-    if (me == 0) {
-      mesg += fmt::format("Neighs:    {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
-      mesg += "Histogram:";
-      for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
-      mesg += "\n";
-    }
-
-    // find a non-skip neighbor list containing full pairwise interactions
-    // count neighbors in that list for stats purposes
-    // allow it to be Kokkos neigh list as well
-
-    for (m = 0; m < neighbor->old_nrequest; m++)
-      if (neighbor->old_requests[m]->full &&
-          neighbor->old_requests[m]->skip == 0) break;
-
-    nneighfull = 0;
-    if (m < neighbor->old_nrequest) {
-      if (!neighbor->lists[m]->kokkos && neighbor->lists[m]->numneigh) {
-        int inum = neighbor->lists[m]->inum;
-        int *ilist = neighbor->lists[m]->ilist;
-        int *numneigh = neighbor->lists[m]->numneigh;
-        for (i = 0; i < inum; i++)
-          nneighfull += numneigh[ilist[i]];
-      } else if (lmp->kokkos)
-        nneighfull = lmp->kokkos->neigh_count(m);
-
-      tmp = nneighfull;
       stats(1,&tmp,&ave,&max,&min,10,histo);
       if (me == 0) {
         mesg += fmt::format("FullNghs:  {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
         mesg += "Histogram:";
         for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
         mesg += "\n";
-
       }
     }
     if (me == 0) utils::logmesg(lmp,mesg);
@@ -594,7 +557,7 @@ void Finish::end(int flag)
 }
 
 /* ---------------------------------------------------------------------- */
-
+// FIXME: should use bigint here.
 void Finish::stats(int n, double *data,
                    double *pave, double *pmax, double *pmin,
                    int nhisto, int *histo)

src/imbalance_neigh.cpp

@@ -61,19 +61,12 @@ void ImbalanceNeigh::compute(double *weight)
     }
   }
 
-  // find suitable neighbor list
+  bigint neighsum = neighbor->get_nneigh_half();
-  // can only use certain conventional neighbor lists
+  if (neighsum == 0) neighsum = neighbor->get_nneigh_full();
-  // NOTE: why not full list, if half does not exist?
 
-  for (req = 0; req < neighbor->old_nrequest; ++req) {
+  if ((neighsum == 0) || (neighbor->ago < 0)) {
-    if (neighbor->old_requests[req]->half && neighbor->old_requests[req]->skip == 0 &&
-        neighbor->lists[req] && neighbor->lists[req]->numneigh)
-      break;
-  }
-
-  if (req >= neighbor->old_nrequest || neighbor->ago < 0) {
     if (comm->me == 0 && !did_warn)
-      error->warning(FLERR, "Balance weight neigh skipped b/c no list found");
+      error->warning(FLERR, "Balance weight neigh skipped b/c no suitable list found");
     did_warn = 1;
     return;
   }
@@ -81,15 +74,8 @@ void ImbalanceNeigh::compute(double *weight)
   // neighsum = total neigh count for atoms on this proc
   // localwt = weight assigned to each owned atom
 
-  NeighList *list = neighbor->lists[req];
-  const int inum = list->inum;
-  const int *const ilist = list->ilist;
-  const int *const numneigh = list->numneigh;
-  int nlocal = atom->nlocal;
-
-  bigint neighsum = 0;
-  for (int i = 0; i < inum; ++i) neighsum += numneigh[ilist[i]];
   double localwt = 0.0;
+  const int nlocal = atom->nlocal;
   if (nlocal) localwt = 1.0 * neighsum / nlocal;
 
   if (nlocal && localwt <= 0.0) error->one(FLERR, "Balance weight <= 0.0");

src/neighbor.cpp

@@ -29,6 +29,7 @@
 #include "fix.h"
 #include "force.h"
 #include "group.h"
+#include "kokkos.h"
 #include "memory.h"
 #include "modify.h"
 #include "nbin.h"
@@ -2772,6 +2773,59 @@ void Neighbor::build_collection(int istart)
   }
 }
 
+
+/* ----------------------------------------------------------------------
+   for neighbor list statistics in Finish class
+------------------------------------------------------------------------- */
+
+bigint Neighbor::get_nneigh_full()
+{
+  // find a non-skip neighbor list containing full pairwise interactions
+  // count neighbors in that list for stats purposes
+  // allow it to be Kokkos neigh list as well
+
+  int m;
+  for (m = 0; m < old_nrequest; m++)
+    if (old_requests[m]->full && !old_requests[m]->skip) break;
+
+  bigint nneighfull = 0;
+  if (m < old_nrequest) {
+    if (!lists[m]->kokkos && lists[m]->numneigh) {
+      int inum = neighbor->lists[m]->inum;
+      int *ilist = neighbor->lists[m]->ilist;
+      int *numneigh = neighbor->lists[m]->numneigh;
+      for (int i = 0; i < inum; i++)
+        nneighfull += numneigh[ilist[i]];
+    } else if (lmp->kokkos)
+      nneighfull = lmp->kokkos->neigh_count(m);
+  }
+  return nneighfull;
+}
+
+bigint Neighbor::get_nneigh_half()
+{
+  // find a non-skip neighbor list containing half pairwise interactions
+  // count neighbors in that list for stats purposes
+  // allow it to be Kokkos neigh list as well
+
+  int m;
+  for (m = 0; m < old_nrequest; m++)
+    if (old_requests[m]->half && !old_requests[m]->skip) break;
+
+  bigint nneighhalf = 0;
+  if (m < old_nrequest) {
+    if (!lists[m]->kokkos && lists[m]->numneigh) {
+      int inum = neighbor->lists[m]->inum;
+      int *ilist = neighbor->lists[m]->ilist;
+      int *numneigh = neighbor->lists[m]->numneigh;
+      for (int i = 0; i < inum; i++)
+        nneighhalf += numneigh[ilist[i]];
+    } else if (lmp->kokkos)
+      nneighhalf = lmp->kokkos->neigh_count(m);
+  }
+  return nneighhalf;
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */

src/neighbor.h

@@ -159,6 +159,8 @@ class Neighbor : protected Pointers {
   int any_full();                // Check if any old requests had full neighbor lists
   void build_collection(int);    // build peratom collection array starting at the given index
 
+  bigint get_nneigh_full();     // return number of neighbors in a regular full neighbor list
+  bigint get_nneigh_half();     // return number of neighbors in a regular half neighbor list
   double memory_usage();
 
   bigint last_setup_bins;    // step of last neighbor::setup_bins() call