Adding full neighbor list check for new reduced comm

src/comm.cpp

@@ -242,15 +242,13 @@ void Comm::init()
   for (int i = 0; i < nfix; i++)
     if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
 
-  // Can't used multi_reduce communication with Newton off
+  // Can't used multi/reduce communication with Newton off or full neighbor lits
-  // TODO: need to somehow restrict this option with full neighbor lists
+  if(multi_reduce){
-  // CANNOT use multi_reduce communication with full nlist 
+    if (force->newton == 0)
-  // Could remove NP_NEWTON from npair_full_*multi_reduce*, but could be cryptic
+      error->all(FLERR,"Cannot use multi/reduce communication with Newton off");
-  // Also could be cases where you want newton off (hybrid) but don't use multi_reduce comm
+    if (neighbor->any_full())
-  // Could add check on neighbor build, if full and comm->multi_reduce error...
+      error->all(FLERR,"Cannot use multi/reduce communication with a full neighbor list");
-  // or just add check on comm setup - is that run before every run? Only if box change...
+  }
-  if (force->newton == 0 && multi_reduce)
-    error->all(FLERR,"Cannot use multi/reduce communication with Newton off");
 }
 
 /* ----------------------------------------------------------------------

src/neighbor.cpp

@@ -2420,6 +2420,19 @@ int Neighbor::exclude_setting()
   return exclude;
 }
 
+/* ----------------------------------------------------------------------
+   check if any of the old requested neighbor lists are full
+------------------------------------------------------------------------- */
+
+int Neighbor::any_full()
+{
+  int any_full = 0;
+  for(int i = 0; i < old_nrequest; i++) {
+    if(old_requests[i]->full) any_full = 1;
+  }
+  return any_full;
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory
 ------------------------------------------------------------------------- */

src/neighbor.h

@@ -122,6 +122,7 @@ class Neighbor : protected Pointers {
   void exclusion_group_group_delete(int, int);  // rm a group-group exclusion
   int exclude_setting();            // return exclude value to accelerator pkg
   class NeighRequest *find_request(void *);  // find a neighbor request
+  int any_full();                   // Check if any old requests had full neighbor lists
 
   double memory_usage();