Eliminated several undefined variables

examples/snap/in.grid.pair

@@ -1,8 +1,5 @@
-# Demonstrate bispectrum computes
+# Demonstrate pair style base on sna/grid
 
-# CORRECTNESS: thermo output for c_mygrid[*][1] and c_mygrid[*][8] should
-# match the values in dump_b: 108.173 3.21778 0.712238 7.06634 1.04273 
-  
 # Initialize simulation
 
 variable nsteps index 0
@@ -58,6 +55,7 @@ pair_style sna/grid grid ${ngrid} ${ngrid} ${ngrid} &
 	quadraticflag ${quad} switchflag ${switch}
 pair_coeff * * Al
 
+thermo_style    custom step temp epair emol etotal press
 neighbor	0.0 nsq
 
-run 0
+run 10

src/ML-SNAP/pair_sna_grid.cpp

@@ -68,8 +68,8 @@ void PairSNAGrid::init_style()
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag, nelements);  
-  ndesc = ndesc_base + snaptr->ncoeff;
-  printf("ndesc = %d\n", ndesc);
+  ncoeff = snaptr->ncoeff;
+  ndesc = ndesc_base + ncoeff;
   snaptr->init();
 
 }
@@ -85,6 +85,7 @@ void PairSNAGrid::init_list(int /*id*/, NeighList *ptr)
 
 void PairSNAGrid::compute(int eflag, int vflag)
 {
+  ev_init(eflag,vflag);
 
   // compute sna for each gridpoint
 
@@ -165,6 +166,8 @@ void PairSNAGrid::compute(int eflag, int vflag)
 	  }
 	}
       }
+
+  if (vflag_fdotr) virial_fdotr_compute();
 }
 
 
@@ -231,14 +234,11 @@ void PairSNAGrid::settings(int narg, char ** arg)
     }
   }
 
-  printf("settings cutmax = %g \n",cutmax);
-  
   // process optional args
 
   int iarg = nargmin;
 
   while (iarg < narg) {
-    printf("%d %d %d %s\n",iarg,narg,nargbase,arg[iarg]);
     if (strcmp(arg[iarg],"rmin0") == 0) {
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal pair sna/grid command");

src/pair_grid.cpp

@@ -60,18 +60,11 @@ PairGrid::~PairGrid()
 
 void PairGrid::setup()
 {
-  printf("Inside PairGrid::setup()\n");
-  printf("Hello, world! C\n");  
-  //  deallocate_grid();
-  printf("Hello, world! D\n");  
+  deallocate_grid();
   set_grid_global();
-  printf("Hello, world! E\n");  
   set_grid_local();
-  printf("Hello, world! F\n");  
   allocate_grid();
-  printf("Hello, world! G\n");  
-  //  assign_coords();
-  printf("Hello, world! H\n");  
+  assign_coords();
 }
 
 /* ----------------------------------------------------------------------
@@ -95,7 +88,6 @@ void PairGrid::allocate_grid()
 {
   if (nxlo <= nxhi && nylo <= nyhi && nzlo <= nzhi) {
     gridlocal_allocated = 1;
-    printf("ngridlocal = %d ndesc = %d\n",ngridlocal, ndesc);
     memory->create4d_offset(gridlocal,ndesc,nzlo,nzhi,nylo,nyhi,
 			    nxlo,nxhi,"pair/grid:gridlocal");
     memory->create(alocal, ngridlocal, ndesc, "pair/grid:alocal");
@@ -209,7 +201,6 @@ void PairGrid::set_grid_local()
 
 void PairGrid::assign_coords()
 {
-  printf("nxhi/lo = %d %d nyhi/lo = %d %d  nzhi/lo = %d %d\n",nxlo,nxhi,nylo,nyhi,nzlo,nzhi);
   int igrid = 0;
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
@@ -273,7 +264,6 @@ void PairGrid::allocate()
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
   map = new int[n+1];
-  printf("Allocated!\n");
 }
 
 /* ----------------------------------------------------------------------
@@ -318,10 +308,7 @@ void PairGrid::coeff(int narg, char **arg)
 
 double PairGrid::init_one(int i, int j)
 {
-  printf("Inside PairGrid::init_one()\n");
-  printf("i = %d j = %d setflag = %d\n", i, j, setflag[i][j]);
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-  printf("PairGrid cutmax = %g\n",cutmax);
   return cutmax;
 }
 

src/verlet.cpp

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