git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/comm.cpp

@@ -1518,6 +1518,61 @@ void Comm::forward_comm_array(int n, double **array)
   }
 }
 
+/* ----------------------------------------------------------------------
+   exchange info provided with all 6 stencil neighbors
+------------------------------------------------------------------------- */
+
+int Comm::exchange_variable(int n, double *inbuf, double *&outbuf)
+{
+  int nsend,nrecv,nrecv1,nrecv2;
+  MPI_Request request;
+  MPI_Status status;
+
+  nrecv = n;
+  if (nrecv > maxrecv) grow_recv(nrecv);
+  memcpy(buf_recv,inbuf,nrecv*sizeof(double));
+
+  // loop over dimensions
+
+  for (int dim = 0; dim < 3; dim++) {
+    
+    // no exchange if only one proc in a dimension
+
+    if (procgrid[dim] == 1) continue;
+
+    // send/recv info in both directions using same buf_recv
+    // if 2 procs in dimension, single send/recv
+    // if more than 2 procs in dimension, send/recv to both neighbors
+
+    nsend = nrecv;
+    MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][0],0,
+                 &nrecv1,1,MPI_INT,procneigh[dim][1],0,world,&status);
+    nrecv += nrecv1;
+    if (procgrid[dim] > 2) {
+      MPI_Sendrecv(&nsend,1,MPI_INT,procneigh[dim][1],0,
+                   &nrecv2,1,MPI_INT,procneigh[dim][0],0,world,&status);
+      nrecv += nrecv2;
+    } else nrecv2 = 0;
+
+    if (nrecv > maxrecv) grow_recv(nrecv);
+    
+    MPI_Irecv(&buf_recv[nsend],nrecv1,MPI_DOUBLE,procneigh[dim][1],0,
+              world,&request);
+    MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][0],0,world);
+    MPI_Wait(&request,&status);
+    
+    if (procgrid[dim] > 2) {
+      MPI_Irecv(&buf_recv[nsend+nrecv1],nrecv2,MPI_DOUBLE,procneigh[dim][0],0,
+                world,&request);
+      MPI_Send(buf_recv,nsend,MPI_DOUBLE,procneigh[dim][1],0,world);
+      MPI_Wait(&request,&status);
+    }
+  }
+
+  outbuf = buf_recv;
+  return nrecv;
+}
+
 /* ----------------------------------------------------------------------
    communicate inbuf around full ring of processors with messtag
    nbytes = size of inbuf = n datums * nper bytes

src/comm.h

@@ -63,6 +63,8 @@ class Comm : protected Pointers {
   virtual void reverse_comm_dump(class Dump *);    // reverse comm from a Dump
   void forward_comm_array(int, double **);         // forward comm of array
 
+  int exchange_variable(int, double *,   // exchange of info on neigh stencil
+                        double *&);
   void ring(int, int, void *, int, void (*)(int, char *),   // ring comm
             void *, int self = 1);
   int read_lines_from_file(FILE *, int, int, char *);  // read/bcast file lines

src/force.cpp

@@ -485,6 +485,21 @@ Improper *Force::new_improper(const char *style, const char *suffix, int &sflag)
   return NULL;
 }
 
+/* ----------------------------------------------------------------------
+   return ptr to current improper class or hybrid sub-class if matches style
+------------------------------------------------------------------------- */
+
+Improper *Force::improper_match(const char *style)
+{
+  if (strcmp(improper_style,style) == 0) return improper;
+  else if (strcmp(improper_style,"hybrid") == 0) {
+    ImproperHybrid *hybrid = (ImproperHybrid *) bond;
+    for (int i = 0; i < hybrid->nstyles; i++)
+      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
+  }
+  return NULL;
+}
+
 /* ----------------------------------------------------------------------
    new kspace style
 ------------------------------------------------------------------------- */

src/force.h

@@ -93,6 +93,7 @@ class Force : protected Pointers {
 
   void create_improper(const char *, const char *suffix = NULL);
   class Improper *new_improper(const char *, const char *, int &);
+  class Improper *improper_match(const char *);
 
   void create_kspace(int, char **, const char *suffix = NULL);
   class KSpace *new_kspace(int, char **, const char *, int &);

src/neighbor.cpp

@@ -565,11 +565,16 @@ void Neighbor::init()
 
       if (processed) continue;
 
-      // pair and half: if there is a full non-occasional non-skip list
+      // pair and half and newton != 2:
+      //   if there is a full non-occasional non-skip list
       //   change this list to half_from_full and point at the full list
       //   parent could be copy list or pair or fix
+      // could remove newton != 2 check if added half_from_full_no_newton_ghost
+      //   option in neigh_derive.cpp and below in choose_build()
+      //   this would require full list had ghost info
+      //   would be useful when reax/c used in hybrid mode, e.g. with airebo
 
-      if (requests[i]->pair && requests[i]->half) {
+      if (requests[i]->pair && requests[i]->half && requests[i]->newton != 2) {
         for (j = 0; j < nrequest; j++) {
           if (!lists[j]) continue;
           if (requests[j]->full && requests[j]->occasional == 0 &&
@@ -924,8 +929,14 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
       else pb = &Neighbor::skip_from;
 
     } else if (rq->half_from_full) {
-      if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
+      if (rq->newton == 0) {
-      else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
+        if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
+        else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
+      } else if (rq->newton == 1) {
+        pb = &Neighbor::half_from_full_newton;
+      } else if (rq->newton == 2) {
+        pb = &Neighbor::half_from_full_no_newton;
+      }
 
     } else if (rq->half) {
       if (style == NSQ) {