Eliminated global storage for grid/local

src/ML-SNAP/compute_sna_grid_local.cpp

@@ -200,21 +200,6 @@ ComputeSNAGridLocal::~ComputeSNAGridLocal()
 
 void ComputeSNAGridLocal::init()
 {
-  // if (force->pair == nullptr)
-  //   error->all(FLERR,"Compute sna/grid/local requires a pair style be defined");
-
-  // if (cutmax > force->pair->cutforce)
-  //   error->all(FLERR,"Compute sna/grid/local cutoff is longer than pairwise cutoff");
-
-  // // need an occasional full neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->pair = 0;
-  // neighbor->requests[irequest]->compute = 1;
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-  // neighbor->requests[irequest]->occasional = 1;
-
   int count = 0;
   for (int i = 0; i < modify->ncompute; i++)
     if (strcmp(modify->compute[i]->style,"sna/grid/local") == 0) count++;
@@ -234,7 +219,6 @@ void ComputeSNAGridLocal::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeSNAGridLocal::compute_local()
 {
-  printf("Entering compute_local()\n");
   invoked_array = update->ntimestep;
 
   // compute sna for each gridpoint
@@ -248,6 +232,7 @@ void ComputeSNAGridLocal::compute_local()
   
   snaptr->grow_rij(ntotal);
 
+  int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
       for (int ix = nxlo; ix <= nxhi; ix++) {
@@ -307,8 +292,7 @@ void ComputeSNAGridLocal::compute_local()
 	// linear contributions
 
 	for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-	  gridlocal[size_local_cols_base+icoeff][iz][iy][ix] = 
-	    snaptr->blist[icoeff];
+	    alocal[igrid][size_local_cols_base+icoeff] = snaptr->blist[icoeff];
 
 	// quadratic contributions
 
@@ -316,19 +300,14 @@ void ComputeSNAGridLocal::compute_local()
 	  int ncount = ncoeff;
 	  for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
 	    double bveci = snaptr->blist[icoeff];
-	    gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
-	      0.5*bveci*bveci;
+	      alocal[igrid][size_local_cols_base+ncount++] = 0.5*bveci*bveci;
 	    for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++)
-	      gridlocal[size_local_cols_base+ncount++][iz][iy][ix] = 
+	      alocal[igrid][size_local_cols_base+ncount++] = 
 		bveci*snaptr->blist[jcoeff];
 	  }
 	}
+	igrid++;
       }
-
-  // copy 4d array to 2d array
-
-  copy_gridlocal_to_local_array();
-  printf("Exiting compute_local()\n");
 }
 
 
@@ -340,7 +319,7 @@ double ComputeSNAGridLocal::memory_usage()
 {
   double nbytes = snaptr->memory_usage();    // SNA object
   int n = atom->ntypes+1;
-  nbytes += (double)n*sizeof(int);            // map
+  nbytes += (double)n*sizeof(int);           // map
 
   return nbytes;
 }

src/ML-SNAP/pair_sna_grid.cpp

@@ -59,12 +59,6 @@ void PairSNAGrid::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style sna/grid requires newton pair on");
 
-  // // need a full neighbor list
-
-  // int irequest = neighbor->request(this,instance_me);
-  // neighbor->requests[irequest]->half = 0;
-  // neighbor->requests[irequest]->full = 1;
-
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag,

src/compute_grid_local.cpp

@@ -117,8 +117,6 @@ void ComputeGridLocal::allocate()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    memory->create4d_offset(gridlocal,size_local_cols,nzlo,nzhi,nylo,nyhi,
-			    nxlo,nxhi,"grid:gridlocal");
     memory->create(alocal, size_local_rows, size_local_cols, "compute/grid/local:alocal");
     array_local = alocal;
   }
@@ -132,7 +130,6 @@ void ComputeGridLocal::deallocate()
 {
   if (gridlocal_allocated) {
     gridlocal_allocated = 0;
-    memory->destroy4d_offset(gridlocal,nzlo,nylo,nxlo);
     memory->destroy(alocal);
   }
   array_local = nullptr;
@@ -208,19 +205,6 @@ void ComputeGridLocal::set_grid_local()
     zfrachi = comm->mysplit[2][1];
   }
 
-  // // not fully clear why this works
-  // // without, sometimes get uneven assignments
-  // // in case where ngridz is multiple of nprocz
-
-  // double MYEPS = 1.0e-10;
-
-  // xfraclo += MYEPS;
-  // xfrachi += MYEPS;
-  // yfraclo += MYEPS;
-  // yfrachi += MYEPS;
-  // zfraclo += MYEPS;
-  // zfrachi += MYEPS;
-
   nxlo = static_cast<int> (xfraclo * nx);
   if (1.0*nxlo != xfraclo*nx) nxlo++;
   nxhi = static_cast<int> (xfrachi * nx);
@@ -255,27 +239,20 @@ void ComputeGridLocal::assign_coords()
 	alocal[igrid][2] = iz;
 	double xgrid[3];
 
-    // For triclinic: create gridpoint in lamda coordinates and transform after check.
-    // For orthorombic: create gridpoint in box coordinates.
+	// for triclinic: create gridpoint in lamda coordinates and transform after check.
+	// for orthorombic: create gridpoint in box coordinates.
 
-    if (triclinic)
-    {
-        grid2lamda(ix, iy, iz, xgrid);
-    }
-    else
-    {
-        grid2x(ix, iy, iz, xgrid);
-    }
+	if (triclinic)
+	  grid2lamda(ix, iy, iz, xgrid);
+	else
+	  grid2x(ix, iy, iz, xgrid);
 
-	// Ensure gridpoint is not strictly outside subdomain.
-    // There have been some problem with a gridpoint being something like 2e-17 outside of the subdomain,
-    // thus the EPISLON check.
-      if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
-	      (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
-	      (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
-      {
-          error->one(FLERR,"Invalid gridpoint position in compute grid/local");
-      }
+	// ensure gridpoint is not strictly outside subdomain
+
+	if ((sublo[0]-xgrid[0]) > EPSILON || (xgrid[0]-subhi[0]) > EPSILON  ||
+	    (sublo[1]-xgrid[1]) > EPSILON || (xgrid[1]-subhi[1]) > EPSILON  ||
+	    (sublo[2]-xgrid[2]) > EPSILON || (xgrid[2]-subhi[2]) > EPSILON)
+	  error->one(FLERR,"Invalid gridpoint position in compute grid/local");
 
 	// convert lamda to x, y, z, after sudomain check
 
@@ -288,22 +265,6 @@ void ComputeGridLocal::assign_coords()
       }
 }
 
-/* ----------------------------------------------------------------------
-   copy the 4d gridlocal array values to the 2d local array
-------------------------------------------------------------------------- */
-
-void ComputeGridLocal::copy_gridlocal_to_local_array()
-{
-  int igrid = 0;
-  for (int iz = nzlo; iz <= nzhi; iz++)
-    for (int iy = nylo; iy <= nyhi; iy++)
-      for (int ix = nxlo; ix <= nxhi; ix++) {
-	for (int icol = size_local_cols_base; icol < size_local_cols; icol++)
-	  alocal[igrid][icol] = gridlocal[icol][iz][iy][ix];
-	igrid++;
-      }
-}
-
 /* ----------------------------------------------------------------------
    memory usage of local data
 ------------------------------------------------------------------------- */

src/compute_grid_local.h

@@ -53,7 +53,6 @@ class ComputeGridLocal : public Compute {
   void set_grid_global();              // set global grid
   void set_grid_local();               // set bounds for local grid
   void assign_coords();                // assign coords for grid
-  void copy_gridlocal_to_local_array();// copy 4d gridlocal array to 2d local array
  private:
 };