Latest version of PairGrid

src/ML-SNAP/pair_sna_grid.cpp

@@ -205,8 +205,8 @@ void PairSNAGrid::settings(int narg, char ** arg)
   
   // process required arguments
 
-  memory->create(radelem,ntypes+1,"sna/grid/local:radelem"); // offset by 1 to match up with types
+  memory->create(radelem,ntypes+1,"pair:sna/grid:radelem"); // offset by 1 to match up with types
-  memory->create(wjelem,ntypes+1,"sna/grid/local:wjelem");
+  memory->create(wjelem,ntypes+1,"pair:sna/grid:wjelem");
 
   rcutfac = atof(arg[0]);
   rfac0 = atof(arg[1]);
@@ -221,7 +221,7 @@ void PairSNAGrid::settings(int narg, char ** arg)
 
   double cut;
   cutmax = 0.0;
-  memory->create(cutsq,ntypes+1,ntypes+1,"sna/grid/local:cutsq");
+  memory->create(cutsq,ntypes+1,ntypes+1,"pair:sna/grid:cutsq");
   for(int i = 1; i <= ntypes; i++) {
     cut = 2.0*radelem[i]*rcutfac;
     if (cut > cutmax) cutmax = cut;
@@ -262,7 +262,7 @@ void PairSNAGrid::settings(int narg, char ** arg)
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair sna/grid command");
       chemflag = 1;
-      memory->create(map,ntypes+1,"compute_sna_grid_local:map");
+      memory->create(map,ntypes+1,"pair:sna/grid:map");
       nelements = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       for (int i = 0; i < ntypes; i++) {
         int jelem = utils::inumeric(FLERR,arg[iarg+2+i],false,lmp);

src/ML-SNAP/pair_sna_grid.h

@@ -45,7 +45,6 @@ class PairSNAGrid : public PairGrid {
   int *map;    // map types to [0,nelements)
   int nelements, chemflag;
   class SNA *snaptr;
-  double cutmax;
   int quadraticflag;
 };
 

src/pair_grid.cpp

@@ -67,6 +67,7 @@ void PairGrid::init()
 
 void PairGrid::setup()
 {
+  printf("Hello, world! C\n");  
   deallocate_grid();
   set_grid_global();
   set_grid_local();
@@ -297,9 +298,11 @@ void PairGrid::settings(int narg, char ** arg)
 void PairGrid::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
-  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 2) error->all(FLERR,"Incorrect args for pair coefficients");
+ //  if (narg != 2 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  map_element2type(narg-4,arg+4);
+  //  map_element2type(narg-4,arg+4);
+  //  map_element2type(0,nullptr);
 
 }
 
@@ -321,13 +324,13 @@ void PairGrid::init_style()
 }
 
 /* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
+   return maximum force cut off distance
 ------------------------------------------------------------------------- */
 
 double PairGrid::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  return 0.0;
+  return cutmax;
 }
 
 /* ----------------------------------------------------------------------

src/pair_grid.h

@@ -57,7 +57,7 @@ class PairGrid : public Pair {
   int ndesc;                           // number of descriptors
   int ndesc_base;                      // number of columns used for coords, etc.
   int gridlocal_allocated;             // shows if gridlocal allocated
-  double **beta;                      // betas for all local grid points in list
+  double **beta;                       // betas for all local grid points in list
   int beta_max;                        // length of beta
 
   void allocate();                     // allocate pairstyle arrays

src/verlet.cpp

@@ -99,6 +99,8 @@ void Verlet::setup(int flag)
     }
   }
 
+  printf("Hello, world! A\n");
+
   if (lmp->kokkos)
     error->all(FLERR,"KOKKOS package requires run_style verlet/kk");
 
@@ -126,6 +128,8 @@ void Verlet::setup(int flag)
   modify->setup_post_neighbor();
   neighbor->ncalls = 0;
 
+  printf("Hello, world! B\n");
+
   // compute all forces
 
   force->setup();
@@ -133,6 +137,8 @@ void Verlet::setup(int flag)
   force_clear();
   modify->setup_pre_force(vflag);
 
+  printf("Hello, world!\n");
+  
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);