Fix minor issues in pair_snap_kokkos

src/KOKKOS/pair_snap_kokkos.h

@@ -48,7 +48,6 @@ public:
   void coeff(int, char**);
   void init_style();
   void compute(int, int);
-  double memory_usage();
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
@@ -83,7 +82,7 @@ protected:
   // How much parallelism to use within an interaction
   int vector_length;
 
-  int eflag,vflag,nlocal;
+  int eflag,vflag;
 
   void allocate();
   //void read_files(char *, char *);

src/KOKKOS/pair_snap_kokkos_impl.h

@@ -133,7 +133,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   eflag = eflag_in;
   vflag = vflag_in;
   
-  if (neighflag == FULL) no_virial_fdotr_compute = 1; // FIX ME??
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
   
   if (eflag || vflag) ev_setup(eflag,vflag,0);
   else evflag = vflag_fdotr = 0;
@@ -160,13 +160,12 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   x = atomKK->k_x.view<DeviceType>();
   f = atomKK->k_f.view<DeviceType>();
   type = atomKK->k_type.view<DeviceType>();
-  nlocal = atom->nlocal;
 
   NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
   d_numneigh = k_list->d_numneigh;
   d_neighbors = k_list->d_neighbors;
   d_ilist = k_list->d_ilist;
-  //int inum = list->inum;
+  int inum = list->inum;
 
   /*
   for (int i = 0; i < nlocal; i++) {
@@ -175,7 +174,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     if (max_neighs<num_neighs) max_neighs = num_neighs;
   }*/
   int max_neighs = 0;
-  Kokkos::parallel_reduce("PairSNAPKokkos::find_max_neighs",nlocal, FindMaxNumNeighs<DeviceType>(k_list), Kokkos::Experimental::Max<int>(max_neighs));
+  Kokkos::parallel_reduce("PairSNAPKokkos::find_max_neighs",inum, FindMaxNumNeighs<DeviceType>(k_list), Kokkos::Experimental::Max<int>(max_neighs));
 
   snaKK.nmax = max_neighs;
 
@@ -197,13 +196,13 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   if (eflag) {
     if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,1> > policy(nlocal,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,1> > policy(inum,team_size,vector_length);
       Kokkos::parallel_reduce(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
         ,*this,ev);
     } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,1> > policy(nlocal,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,1> > policy(inum,team_size,vector_length);
       Kokkos::parallel_reduce(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
@@ -211,13 +210,13 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
     }
   } else {
     if (neighflag == HALF) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,0> > policy(nlocal,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALF,0> > policy(inum,team_size,vector_length);
       Kokkos::parallel_for(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
         ,*this);
     } else if (neighflag == HALFTHREAD) {
-      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,0> > policy(nlocal,team_size,vector_length);
+      typename Kokkos::TeamPolicy<DeviceType, TagPairSNAP<HALFTHREAD,0> > policy(inum,team_size,vector_length);
       Kokkos::parallel_for(policy
           .set_scratch_size(1,Kokkos::PerThread(thread_scratch_size))
           .set_scratch_size(1,Kokkos::PerTeam(team_scratch_size))
@@ -615,23 +614,4 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i
     v_vatom(j,4) += 0.5*v4;
     v_vatom(j,5) += 0.5*v5;
   }
-}
-
-/* ----------------------------------------------------------------------
-   memory usage
-------------------------------------------------------------------------- */
-
-template<class DeviceType>
-double PairSNAPKokkos<DeviceType>::memory_usage()
-{
-  double bytes = Pair::memory_usage();
-  int n = atom->ntypes+1;
-  bytes += n*n*sizeof(int);
-  bytes += n*n*sizeof(double);
-  bytes += 3*nmax*sizeof(double);
-  bytes += nmax*sizeof(int);
-  bytes += (2*ncoeffall)*sizeof(double);
-  bytes += (ncoeff*3)*sizeof(double);
-  //bytes += snaKK.memory_usage();  // FIXME
-  return bytes;
-}
+}
\ No newline at end of file