Fixing comm and renaming bytype

src/comm.cpp

@@ -76,7 +76,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
   grid2proc = nullptr;
   xsplit = ysplit = zsplit = nullptr;
   rcbnew = 0;
-  multi_bytype = 0;
+  multi_tiered = 0;
 
   // use of OpenMP threads
   // query OpenMP for number of threads/process set by user at run-time
@@ -241,6 +241,10 @@ void Comm::init()
   maxexchange_fix_dynamic = 0;
   for (int i = 0; i < nfix; i++)
     if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
+
+  // Can't used multi/tiered communication with Newton off
+  if (force->newton == 0 && multi_tiered)
+    error->all(FLERR,"Cannot use multi/tiered communication with Newton off");
 }
 
 /* ----------------------------------------------------------------------
@@ -327,10 +331,10 @@ void Comm::modify_params(int narg, char **arg)
       for (i=nlo; i<=nhi; ++i)
         cutusermulti[i] = cut;
       iarg += 3;
-    } else if (strcmp(arg[iarg],"cutoff/bytype") == 0) {
+    } else if (strcmp(arg[iarg],"cutoff/tiered") == 0) {
       if (mode == Comm::SINGLE)
-        error->all(FLERR,"Use cutoff/bytype in mode multi only");
-      multi_bytype = 1;
+        error->all(FLERR,"Use cutoff/tiered in mode multi only");
+      multi_tiered = 1;
       iarg += 1;
     } else if (strcmp(arg[iarg],"vel") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");

src/comm.h

@@ -161,7 +161,7 @@ class Comm : protected Pointers {
                          int (*)(int, char *, int &, int *&, char *&, void *),
                          int, char *&, int, void *, int);
   void rendezvous_stats(int, int, int, int, int, int, bigint);
-  int multi_bytype;                 // 1 if multi cutoff is intra-type cutoff
+  int multi_tiered;                 // 1 if multi cutoff is intra-type cutoff
 
  public:
   enum{MULTIPLE};
@@ -247,6 +247,10 @@ E: Processor count in z must be 1 for 2d simulation
 
 Self-explanatory.
 
+E: Cannot use multi/tiered communication with Newton off
+
+Self-explanatory.
+
 E: Cannot put data on ring from nullptr pointer
 
 W: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost.

src/comm_brick.cpp

@@ -174,18 +174,25 @@ void CommBrick::setup()
     cutghost[0] = cutghost[1] = cutghost[2] = cut;
 
     if (mode == Comm::MULTI) {
-      double *cuttype = neighbor->cuttype;
-      for (i = 1; i <= ntypes; i++) {
-        cut = 0.0;
-        if (cutusermulti) cut = cutusermulti[i];
-        cutghostmulti[i][0] = MAX(cut,cuttype[i]);
-        cutghostmulti[i][1] = MAX(cut,cuttype[i]);
-        cutghostmulti[i][2] = MAX(cut,cuttype[i]);
-        if (multi_bytype == 1) {
-          // Set the BYTYPE cutoff
-          cutghostmulti[i][0] = sqrt(neighbor->cutneighsq[i][i]);
-          cutghostmulti[i][1] = sqrt(neighbor->cutneighsq[i][i]);
-          cutghostmulti[i][2] = sqrt(neighbor->cutneighsq[i][i]);
+      if (multi_tiered) {
+        // If using tiered binlists, use the itype-itype interaction distance for communication
+        double **cutneighsq = neighbor->cutneighsq;
+         for (i = 1; i <= ntypes; i++) {
+          cut = 0.0;
+          if (cutusermulti) cut = cutusermulti[i];
+          cutghostmulti[i][0] = MAX(cut,sqrt(cutneighsq[i][i]));
+          cutghostmulti[i][1] = MAX(cut,sqrt(cutneighsq[i][i]));
+          cutghostmulti[i][2] = MAX(cut,sqrt(cutneighsq[i][i]));
+        }
+      } else {
+        // If using a single binlist, use the max itype-jtype interaction distance for communication
+        double *cuttype = neighbor->cuttype;
+        for (i = 1; i <= ntypes; i++) {
+          cut = 0.0;
+          if (cutusermulti) cut = cutusermulti[i];
+          cutghostmulti[i][0] = MAX(cut,cuttype[i]);
+          cutghostmulti[i][1] = MAX(cut,cuttype[i]);
+          cutghostmulti[i][2] = MAX(cut,cuttype[i]);
         }
       }
     }
@@ -204,13 +211,26 @@ void CommBrick::setup()
     cutghost[2] = cut * length2;
 
     if (mode == Comm::MULTI) {
-      double *cuttype = neighbor->cuttype;
-      for (i = 1; i <= ntypes; i++) {
-        cut = 0.0;
-        if (cutusermulti) cut = cutusermulti[i];
-        cutghostmulti[i][0] = length0 * MAX(cut,cuttype[i]);
-        cutghostmulti[i][1] = length1 * MAX(cut,cuttype[i]);
-        cutghostmulti[i][2] = length2 * MAX(cut,cuttype[i]);
+      if (multi_tiered) {
+        // If using tiered binlists, use the itype-itype interaction distance for communication
+        double **cutneighsq = neighbor->cutneighsq;
+        for (i = 1; i <= ntypes; i++) {
+          cut = 0.0;
+          if (cutusermulti) cut = cutusermulti[i];
+          cutghostmulti[i][0] = length0 * MAX(cut,sqrt(cutneighsq[i][i]));
+          cutghostmulti[i][1] = length1 * MAX(cut,sqrt(cutneighsq[i][i]));
+          cutghostmulti[i][2] = length2 * MAX(cut,sqrt(cutneighsq[i][i]));
+        }
+      } else {
+        // If using a single binlist, use the max itype-jtype interaction distance for communication
+        double *cuttype = neighbor->cuttype;
+        for (i = 1; i <= ntypes; i++) {
+          cut = 0.0;
+          if (cutusermulti) cut = cutusermulti[i];
+          cutghostmulti[i][0] = length0 * MAX(cut,cuttype[i]);
+          cutghostmulti[i][1] = length1 * MAX(cut,cuttype[i]);
+          cutghostmulti[i][2] = length2 * MAX(cut,cuttype[i]);
+        }
       }
     }
   }

src/comm_tiled.cpp

@@ -175,19 +175,26 @@ void CommTiled::setup()
   // check that cutoff < any periodic box length
 
   if (mode == Comm::MULTI) {
-    double *cuttype = neighbor->cuttype;
     double cut;
-    for (i = 1; i <= ntypes; i++) {
-      cut = 0.0;
-      if (cutusermulti) cut = cutusermulti[i];
-      cutghostmulti[i][0] = MAX(cut,cuttype[i]);
-      cutghostmulti[i][1] = MAX(cut,cuttype[i]);
-      cutghostmulti[i][2] = MAX(cut,cuttype[i]);
-      if (multi_bytype == 1) {
-        // Set the BYTYPE cutoff
-        cutghostmulti[i][0] = sqrt(neighbor->cutneighsq[i][i]);
-        cutghostmulti[i][1] = sqrt(neighbor->cutneighsq[i][i]);
-        cutghostmulti[i][2] = sqrt(neighbor->cutneighsq[i][i]);
+    if (multi_tiered) {
+      // If using tiered binlists, use the itype-itype interaction distance for communication
+      double **cutneighsq = neighbor->cutneighsq;
+       for (i = 1; i <= ntypes; i++) {
+        cut = 0.0;
+        if (cutusermulti) cut = cutusermulti[i];
+        cutghostmulti[i][0] = MAX(cut,sqrt(cutneighsq[i][i]));
+        cutghostmulti[i][1] = MAX(cut,sqrt(cutneighsq[i][i]));
+        cutghostmulti[i][2] = MAX(cut,sqrt(cutneighsq[i][i]));
+      }
+    } else {
+      // If using a single binlist, use the max itype-jtype interaction distance for communication
+      double *cuttype = neighbor->cuttype;
+      for (i = 1; i <= ntypes; i++) {
+        cut = 0.0;
+        if (cutusermulti) cut = cutusermulti[i];
+        cutghostmulti[i][0] = MAX(cut,cuttype[i]);
+        cutghostmulti[i][1] = MAX(cut,cuttype[i]);
+        cutghostmulti[i][2] = MAX(cut,cuttype[i]);
       }
     }
   }

src/neighbor.cpp

@@ -1620,12 +1620,12 @@ int Neighbor::choose_bin(NeighRequest *rq)
     if (!rq->kokkos_device != !(mask & NB_KOKKOS_DEVICE)) continue;
     if (!rq->kokkos_host != !(mask & NB_KOKKOS_HOST)) continue;
 
-    // neighbor style is BIN or MULTI or BYTYPE and must match
+    // neighbor style is BIN or MULTI or MULTI/TIERED and must match
 
     if (style == Neighbor::BIN || style == Neighbor::MULTI) {
       if (!(mask & NB_STANDARD)) continue;
-    } else if (style == Neighbor::BYTYPE) {
-      if (!(mask & NB_BYTYPE)) continue;
+    } else if (style == Neighbor::MULTI_TIERED) {
+      if (!(mask & NB_MULTI_TIERED)) continue;
     }
 
     return i+1;
@@ -1698,14 +1698,14 @@ int Neighbor::choose_stencil(NeighRequest *rq)
     if (!rq->ghost != !(mask & NS_GHOST)) continue;
     if (!rq->ssa != !(mask & NS_SSA)) continue;
 
-    // neighbor style is one of BIN, MULTI or BYTYPE and must match
+    // neighbor style is one of BIN, MULTI, or MULT/TIERED and must match
 
     if (style == Neighbor::BIN) {
       if (!(mask & NS_BIN)) continue;
     } else if (style == Neighbor::MULTI) {
       if (!(mask & NS_MULTI)) continue;
-    } else if (style == Neighbor::BYTYPE) {
-      if (!(mask & NS_BYTYPE)) continue;
+    } else if (style == Neighbor::MULT_TIERED) {
+      if (!(mask & NS_MULT_TIERED)) continue;
     }
 
     // dimension is 2 or 3 and must match
@@ -1835,7 +1835,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
     if (!rq->halffull != !(mask & NP_HALF_FULL)) continue;
     if (!rq->off2on != !(mask & NP_OFF2ON)) continue;
 
-    // neighbor style is one of NSQ,BIN,MULTI or BYTYPE and must match
+    // neighbor style is one of NSQ, BIN, MULTI, or MULTI/TIERED and must match
 
     if (style == Neighbor::NSQ) {
       if (!(mask & NP_NSQ)) continue;
@@ -1843,8 +1843,8 @@ int Neighbor::choose_pair(NeighRequest *rq)
       if (!(mask & NP_BIN)) continue;
     } else if (style == Neighbor::MULTI) {
       if (!(mask & NP_MULTI)) continue;
-    } else if (style == Neighbor::BYTYPE) {
-      if (!(mask & NP_BYTYPE)) continue;
+    } else if (style == Neighbor::MULT_TIERED) {
+      if (!(mask & NP_MULT_TIERED)) continue;
     }
 
     // domain triclinic flag is on or off and must match
@@ -2211,7 +2211,7 @@ void Neighbor::set(int narg, char **arg)
   if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ;
   else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN;
   else if (strcmp(arg[1],"multi") == 0) style = Neighbor::MULTI;
-  else if (strcmp(arg[1],"bytype") == 0) style = Neighbor::BYTYPE;
+  else if (strcmp(arg[1],"multi/tiered") == 0) style = Neighbor::MULT_TIERED;
   else error->all(FLERR,"Illegal neighbor command");
 
   if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);

src/neighbor.h

@@ -20,7 +20,7 @@ namespace LAMMPS_NS {
 
 class Neighbor : protected Pointers {
  public:
-  enum{NSQ,BIN,MULTI,BYTYPE};
+  enum{NSQ,BIN,MULTI,MULTI_TIERED};
   int style;                       // 0,1,2 = nsq, bin, multi
   int every;                       // build every this many steps
   int delay;                       // delay build for this many steps
@@ -239,22 +239,22 @@ namespace NeighConst {
   static const int NB_KOKKOS_DEVICE = 1<<1;
   static const int NB_KOKKOS_HOST   = 1<<2;
   static const int NB_SSA           = 1<<3;
-  static const int NB_BYTYPE        = 1<<4; 
+  static const int NB_MULTI_TIERED  = 1<<4; 
   static const int NB_STANDARD      = 1<<5;
 
-  static const int NS_BIN     = 1<<0;
-  static const int NS_MULTI   = 1<<1;
-  static const int NS_HALF    = 1<<2;
-  static const int NS_FULL    = 1<<3;
-  static const int NS_2D      = 1<<4;
-  static const int NS_3D      = 1<<5;
-  static const int NS_NEWTON  = 1<<6;
-  static const int NS_NEWTOFF = 1<<7;
-  static const int NS_ORTHO   = 1<<8;
-  static const int NS_TRI     = 1<<9;
-  static const int NS_GHOST   = 1<<10;
-  static const int NS_SSA     = 1<<11;
-  static const int NS_BYTYPE  = 1<<12;
+  static const int NS_BIN           = 1<<0;
+  static const int NS_MULTI         = 1<<1;
+  static const int NS_HALF          = 1<<2;
+  static const int NS_FULL          = 1<<3;
+  static const int NS_2D            = 1<<4;
+  static const int NS_3D            = 1<<5;
+  static const int NS_NEWTON        = 1<<6;
+  static const int NS_NEWTOFF       = 1<<7;
+  static const int NS_ORTHO         = 1<<8;
+  static const int NS_TRI           = 1<<9;
+  static const int NS_GHOST         = 1<<10;
+  static const int NS_SSA           = 1<<11;
+  static const int NS_MULTI_TIERED  = 1<<12;
 
   static const int NP_NSQ           = 1<<0;
   static const int NP_BIN           = 1<<1;
@@ -281,7 +281,7 @@ namespace NeighConst {
   static const int NP_SKIP          = 1<<22;
   static const int NP_HALF_FULL     = 1<<23;
   static const int NP_OFF2ON        = 1<<24;
-  static const int NP_BYTYPE        = 1<<25;
+  static const int NP_MULTI_TIERED  = 1<<25;
 }
 
 }