Commit db1ed32a authored by Stan Moore's avatar Stan Moore
Browse files

Fix minor issues in pair_snap_kokkos

parent d7d087ae

src/KOKKOS/pair_snap_kokkos.h

+1 −2
Original line number Diff line number Diff line
@@ -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

+8 −28
Original line number Diff line number Diff line
@@ -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))
@@ -616,22 +615,3 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i 
    v_vatom(j,5) += 0.5*v5;

  }

}
 
 No newline at end of file
 


/* ----------------------------------------------------------------------

   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;

}

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