text: /* ----------------------------------------------------------------------
     LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
     http://lammps.sandia.gov, Sandia National Laboratories
     Steve Plimpton, sjplimp@sandia.gov
  
     Copyright (2003) Sandia Corporation.  Under the terms of Contract
     DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
     certain rights in this software.  This software is distributed under
     the GNU General Public License.
  
     See the README file in the top-level LAMMPS directory.
  ------------------------------------------------------------------------- */
  
  #include <stdlib.h>
  #include "atom_vec_bond_kokkos.h"
  #include "atom_kokkos.h"
  #include "comm_kokkos.h"
  #include "domain.h"
  #include "modify.h"
  #include "fix.h"
  #include "atom_masks.h"
  #include "memory.h"
  #include "error.h"
  
  using namespace LAMMPS_NS;
  
  #define DELTA 10000
  
  /* ---------------------------------------------------------------------- */
  
  AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
  {
    molecular = 1;
    bonds_allow = 1;
    mass_type = 1;
  
    comm_x_only = comm_f_only = 1;
    size_forward = 3;
    size_reverse = 3;
    size_border = 7;
    size_velocity = 3;
    size_data_atom = 6;
    size_data_vel = 4;
    xcol_data = 4;
  
    k_count = DAT::tdual_int_1d("atom::k_count",1);
    atomKK = (AtomKokkos *) atom;
    commKK = (CommKokkos *) comm;
  }
  
  /* ----------------------------------------------------------------------
     grow atom arrays
     n = 0 grows arrays by DELTA
     n > 0 allocates arrays to size n
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::grow(int n)
  {
    if (n == 0) nmax += DELTA;
    else nmax = n;
    atomKK->nmax = nmax;
    if (nmax < 0 || nmax > MAXSMALLINT)
      error->one(FLERR,"Per-processor system is too big");
  
    sync(Device,ALL_MASK);
    modified(Device,ALL_MASK);
  
    memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
    memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
    memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
    memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
  
    memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
    memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
    memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
  
    memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
    memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
    memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
    memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
    memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
    memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
  
    grow_reset();
    sync(Host,ALL_MASK);
  
    if (atom->nextra_grow)
      for (int iextra = 0; iextra < atomKK->nextra_grow; iextra++)
        modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
  }
  
  /* ----------------------------------------------------------------------
     reset local array ptrs
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::grow_reset()
  {
    tag = atomKK->tag;
    d_tag = atomKK->k_tag.d_view;
    h_tag = atomKK->k_tag.h_view;
  
    type = atomKK->type;
    d_type = atomKK->k_type.d_view;
    h_type = atomKK->k_type.h_view;
    mask = atomKK->mask;
    d_mask = atomKK->k_mask.d_view;
    h_mask = atomKK->k_mask.h_view;
    image = atomKK->image;
    d_image = atomKK->k_image.d_view;
    h_image = atomKK->k_image.h_view;
  
    x = atomKK->x;
    d_x = atomKK->k_x.d_view;
    h_x = atomKK->k_x.h_view;
    v = atomKK->v;
    d_v = atomKK->k_v.d_view;
    h_v = atomKK->k_v.h_view;
    f = atomKK->f;
    d_f = atomKK->k_f.d_view;
    h_f = atomKK->k_f.h_view;
  
    molecule = atomKK->molecule;
    d_molecule = atomKK->k_molecule.d_view;
    h_molecule = atomKK->k_molecule.h_view;
    nspecial = atomKK->nspecial;
    d_nspecial = atomKK->k_nspecial.d_view;
    h_nspecial = atomKK->k_nspecial.h_view;
    special = atomKK->special;
    d_special = atomKK->k_special.d_view;
    h_special = atomKK->k_special.h_view;
    num_bond = atomKK->num_bond;
    d_num_bond = atomKK->k_num_bond.d_view;
    h_num_bond = atomKK->k_num_bond.h_view;
    bond_type = atomKK->bond_type;
    d_bond_type = atomKK->k_bond_type.d_view;
    h_bond_type = atomKK->k_bond_type.h_view;
    bond_atom = atomKK->bond_atom;
    d_bond_atom = atomKK->k_bond_atom.d_view;
    h_bond_atom = atomKK->k_bond_atom.h_view;
  }
  
  /* ----------------------------------------------------------------------
     copy atom I info to atom J
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::copy(int i, int j, int delflag)
  {
    int k;
  
    h_tag[j] = h_tag[i];
    h_type[j] = h_type[i];
    mask[j] = mask[i];
    h_image[j] = h_image[i];
    h_x(j,0) = h_x(i,0);
    h_x(j,1) = h_x(i,1);
    h_x(j,2) = h_x(i,2);
    h_v(j,0) = h_v(i,0);
    h_v(j,1) = h_v(i,1);
    h_v(j,2) = h_v(i,2);
  
    h_molecule(j) = h_molecule(i);
  
    h_num_bond(j) = h_num_bond(i);
    for (k = 0; k < h_num_bond(j); k++) {
      h_bond_type(j,k) = h_bond_type(i,k);
      h_bond_atom(j,k) = h_bond_atom(i,k);
    }
  
    h_nspecial(j,0) = h_nspecial(i,0);
    h_nspecial(j,1) = h_nspecial(i,1);
    h_nspecial(j,2) = h_nspecial(i,2);
    for (k = 0; k < h_nspecial(j,2); k++) h_special(j,k) = h_special(i,k);
  
    if (atom->nextra_grow)
      for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
        modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType,int PBC_FLAG,int TRICLINIC>
  struct AtomVecBondKokkos_PackComm {
    typedef DeviceType device_type;
  
    typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
    typename ArrayTypes<DeviceType>::t_xfloat_2d_um _buf;
    typename ArrayTypes<DeviceType>::t_int_2d_const _list;
    const int _iswap;
    X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
    X_FLOAT _pbc[6];
  
    AtomVecBondKokkos_PackComm(
        const typename DAT::tdual_x_array &x,
        const typename DAT::tdual_xfloat_2d &buf,
        const typename DAT::tdual_int_2d &list,
        const int & iswap,
        const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
        const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
        _x(x.view<DeviceType>()),_list(list.view<DeviceType>()),_iswap(iswap),
        _xprd(xprd),_yprd(yprd),_zprd(zprd),
        _xy(xy),_xz(xz),_yz(yz) {
          const size_t maxsend = (buf.view<DeviceType>().dimension_0()*buf.view<DeviceType>().dimension_1())/3;
          const size_t elements = 3;
          buffer_view<DeviceType>(_buf,buf,maxsend,elements);
          _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
          _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
    };
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int& i) const {
          const int j = _list(_iswap,i);
        if (PBC_FLAG == 0) {
            _buf(i,0) = _x(j,0);
            _buf(i,1) = _x(j,1);
            _buf(i,2) = _x(j,2);
        } else {
          if (TRICLINIC == 0) {
            _buf(i,0) = _x(j,0) + _pbc[0]*_xprd;
            _buf(i,1) = _x(j,1) + _pbc[1]*_yprd;
            _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
          } else {
            _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
            _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
            _buf(i,2) = _x(j,2) + _pbc[2]*_zprd;
          }
        }
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_comm_kokkos(const int &n,
                                          const DAT::tdual_int_2d &list,
                                          const int & iswap,
                                          const DAT::tdual_xfloat_2d &buf,
                                          const int &pbc_flag,
                                          const int* const pbc)
  {
    // Check whether to always run forward communication on the host
    // Choose correct forward PackComm kernel
  
    if(commKK->forward_comm_on_host) {
      sync(Host,X_MASK);
      if(pbc_flag) {
        if(domain->triclinic) {
          struct AtomVecBondKokkos_PackComm<LMPHostType,1,1> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        } else {
          struct AtomVecBondKokkos_PackComm<LMPHostType,1,0> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        }
      } else {
        if(domain->triclinic) {
          struct AtomVecBondKokkos_PackComm<LMPHostType,0,1> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        } else {
          struct AtomVecBondKokkos_PackComm<LMPHostType,0,0> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        }
      }
      LMPHostType::fence();
    } else {
      sync(Device,X_MASK);
      if(pbc_flag) {
        if(domain->triclinic) {
          struct AtomVecBondKokkos_PackComm<LMPDeviceType,1,1> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        } else {
          struct AtomVecBondKokkos_PackComm<LMPDeviceType,1,0> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        }
      } else {
        if(domain->triclinic) {
          struct AtomVecBondKokkos_PackComm<LMPDeviceType,0,1> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        } else {
          struct AtomVecBondKokkos_PackComm<LMPDeviceType,0,0> f(atomKK->k_x,buf,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
          Kokkos::parallel_for(n,f);
        }
      }
      LMPDeviceType::fence();
    }
  
  	return n*size_forward;
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType,int PBC_FLAG,int TRICLINIC>
  struct AtomVecBondKokkos_PackCommSelf {
    typedef DeviceType device_type;
  
    typename ArrayTypes<DeviceType>::t_x_array_randomread _x;
    typename ArrayTypes<DeviceType>::t_x_array _xw;
    int _nfirst;
    typename ArrayTypes<DeviceType>::t_int_2d_const _list;
    const int _iswap;
    X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz;
    X_FLOAT _pbc[6];
  
    AtomVecBondKokkos_PackCommSelf(
        const typename DAT::tdual_x_array &x,
        const int &nfirst,
        const typename DAT::tdual_int_2d &list,
        const int & iswap,
        const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd,
        const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc):
        _x(x.view<DeviceType>()),_xw(x.view<DeviceType>()),_nfirst(nfirst),_list(list.view<DeviceType>()),_iswap(iswap),
        _xprd(xprd),_yprd(yprd),_zprd(zprd),
        _xy(xy),_xz(xz),_yz(yz) {
          _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2];
          _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5];
    };
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int& i) const {
          const int j = _list(_iswap,i);
        if (PBC_FLAG == 0) {
            _xw(i+_nfirst,0) = _x(j,0);
            _xw(i+_nfirst,1) = _x(j,1);
            _xw(i+_nfirst,2) = _x(j,2);
        } else {
          if (TRICLINIC == 0) {
            _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd;
            _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd;
            _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
          } else {
            _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz;
            _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz;
            _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd;
          }
        }
  
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap,
  										const int nfirst, const int &pbc_flag, const int* const pbc) {
    if(commKK->forward_comm_on_host) {
      sync(Host,X_MASK);
      modified(Host,X_MASK);
      if(pbc_flag) {
        if(domain->triclinic) {
        struct AtomVecBondKokkos_PackCommSelf<LMPHostType,1,1> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        } else {
        struct AtomVecBondKokkos_PackCommSelf<LMPHostType,1,0> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        }
      } else {
        if(domain->triclinic) {
        struct AtomVecBondKokkos_PackCommSelf<LMPHostType,0,1> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        } else {
        struct AtomVecBondKokkos_PackCommSelf<LMPHostType,0,0> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        }
      }
      LMPHostType::fence();
    } else {
      sync(Device,X_MASK);
      modified(Device,X_MASK);
      if(pbc_flag) {
        if(domain->triclinic) {
        struct AtomVecBondKokkos_PackCommSelf<LMPDeviceType,1,1> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        } else {
        struct AtomVecBondKokkos_PackCommSelf<LMPDeviceType,1,0> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        }
      } else {
        if(domain->triclinic) {
        struct AtomVecBondKokkos_PackCommSelf<LMPDeviceType,0,1> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        } else {
        struct AtomVecBondKokkos_PackCommSelf<LMPDeviceType,0,0> f(atomKK->k_x,nfirst,list,iswap,
            domain->xprd,domain->yprd,domain->zprd,
            domain->xy,domain->xz,domain->yz,pbc);
        Kokkos::parallel_for(n,f);
        }
      }
      LMPDeviceType::fence();
    }
  	return n*3;
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType>
  struct AtomVecBondKokkos_UnpackComm {
    typedef DeviceType device_type;
  
    typename ArrayTypes<DeviceType>::t_x_array _x;
    typename ArrayTypes<DeviceType>::t_xfloat_2d_const _buf;
    int _first;
  
    AtomVecBondKokkos_UnpackComm(
        const typename DAT::tdual_x_array &x,
        const typename DAT::tdual_xfloat_2d &buf,
        const int& first):_x(x.view<DeviceType>()),_buf(buf.view<DeviceType>()),
                          _first(first) {};
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int& i) const {
        _x(i+_first,0) = _buf(i,0);
        _x(i+_first,1) = _buf(i,1);
        _x(i+_first,2) = _buf(i,2);
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_comm_kokkos(const int &n, const int &first,
      const DAT::tdual_xfloat_2d &buf ) {
    if(commKK->forward_comm_on_host) {
      sync(Host,X_MASK);
      modified(Host,X_MASK);
      struct AtomVecBondKokkos_UnpackComm<LMPHostType> f(atomKK->k_x,buf,first);
      Kokkos::parallel_for(n,f);
      LMPDeviceType::fence();
    } else {
      sync(Device,X_MASK);
      modified(Device,X_MASK);
      struct AtomVecBondKokkos_UnpackComm<LMPDeviceType> f(atomKK->k_x,buf,first);
      Kokkos::parallel_for(n,f);
      LMPDeviceType::fence();
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_comm(int n, int *list, double *buf,
                                   int pbc_flag, int *pbc)
  {
    int i,j,m;
    double dx,dy,dz;
  
    m = 0;
    if (pbc_flag == 0) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0);
        buf[m++] = h_x(j,1);
        buf[m++] = h_x(j,2);
      }
    } else {
      if (domain->triclinic == 0) {
        dx = pbc[0]*domain->xprd;
        dy = pbc[1]*domain->yprd;
        dz = pbc[2]*domain->zprd;
      } else {
        dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
        dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
        dz = pbc[2]*domain->zprd;
      }
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0) + dx;
        buf[m++] = h_x(j,1) + dy;
        buf[m++] = h_x(j,2) + dz;
      }
    }
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_comm_vel(int n, int *list, double *buf,
                                       int pbc_flag, int *pbc)
  {
    int i,j,m;
    double dx,dy,dz,dvx,dvy,dvz;
  
    m = 0;
    if (pbc_flag == 0) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0);
        buf[m++] = h_x(j,1);
        buf[m++] = h_x(j,2);
        buf[m++] = h_v(j,0);
        buf[m++] = h_v(j,1);
        buf[m++] = h_v(j,2);
      }
    } else {
      if (domain->triclinic == 0) {
        dx = pbc[0]*domain->xprd;
        dy = pbc[1]*domain->yprd;
        dz = pbc[2]*domain->zprd;
      } else {
        dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
        dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
        dz = pbc[2]*domain->zprd;
      }
      if (!deform_vremap) {
        for (i = 0; i < n; i++) {
          j = list[i];
          buf[m++] = h_x(j,0) + dx;
          buf[m++] = h_x(j,1) + dy;
          buf[m++] = h_x(j,2) + dz;
          buf[m++] = h_v(j,0);
          buf[m++] = h_v(j,1);
          buf[m++] = h_v(j,2);
        }
      } else {
        dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
        dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
        dvz = pbc[2]*h_rate[2];
        for (i = 0; i < n; i++) {
          j = list[i];
          buf[m++] = h_x(j,0) + dx;
          buf[m++] = h_x(j,1) + dy;
          buf[m++] = h_x(j,2) + dz;
          if (mask[i] & deform_groupbit) {
            buf[m++] = h_v(j,0) + dvx;
            buf[m++] = h_v(j,1) + dvy;
            buf[m++] = h_v(j,2) + dvz;
          } else {
            buf[m++] = h_v(j,0);
            buf[m++] = h_v(j,1);
            buf[m++] = h_v(j,2);
          }
        }
      }
    }
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_comm(int n, int first, double *buf)
  {
    int i,m,last;
  
    m = 0;
    last = first + n;
    for (i = first; i < last; i++) {
      h_x(i,0) = buf[m++];
      h_x(i,1) = buf[m++];
      h_x(i,2) = buf[m++];
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_comm_vel(int n, int first, double *buf)
  {
    int i,m,last;
  
    m = 0;
    last = first + n;
    for (i = first; i < last; i++) {
      h_x(i,0) = buf[m++];
      h_x(i,1) = buf[m++];
      h_x(i,2) = buf[m++];
      h_v(i,0) = buf[m++];
      h_v(i,1) = buf[m++];
      h_v(i,2) = buf[m++];
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_reverse(int n, int first, double *buf)
  {
    if(n > 0)
      sync(Host,F_MASK);
  
    int m = 0;
    const int last = first + n;
    for (int i = first; i < last; i++) {
      buf[m++] = h_f(i,0);
      buf[m++] = h_f(i,1);
      buf[m++] = h_f(i,2);
    }
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_reverse(int n, int *list, double *buf)
  {
    if(n > 0)
      modified(Host,F_MASK);
  
    int m = 0;
    for (int i = 0; i < n; i++) {
      const int j = list[i];
      h_f(j,0) += buf[m++];
      h_f(j,1) += buf[m++];
      h_f(j,2) += buf[m++];
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType,int PBC_FLAG>
  struct AtomVecBondKokkos_PackBorder {
    typedef DeviceType device_type;
    typedef ArrayTypes<DeviceType> AT;
  
    typename AT::t_xfloat_2d _buf;
    const typename AT::t_int_2d_const _list;
    const int _iswap;
    const typename AT::t_x_array_randomread _x;
    const typename AT::t_tagint_1d _tag;
    const typename AT::t_int_1d _type;
    const typename AT::t_int_1d _mask;
    const typename AT::t_tagint_1d _molecule;
    X_FLOAT _dx,_dy,_dz;
  
    AtomVecBondKokkos_PackBorder(
        const typename AT::t_xfloat_2d &buf,
        const typename AT::t_int_2d_const &list,
        const int & iswap,
        const typename AT::t_x_array &x,
        const typename AT::t_tagint_1d &tag,
        const typename AT::t_int_1d &type,
        const typename AT::t_int_1d &mask,
        const typename AT::t_tagint_1d &molecule,
        const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz):
        _buf(buf),_list(list),_iswap(iswap),
        _x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
        _dx(dx),_dy(dy),_dz(dz) {}
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int& i) const {
        const int j = _list(_iswap,i);
        if (PBC_FLAG == 0) {
            _buf(i,0) = _x(j,0);
            _buf(i,1) = _x(j,1);
            _buf(i,2) = _x(j,2);
            _buf(i,3) = _tag(j);
            _buf(i,4) = _type(j);
            _buf(i,5) = _mask(j);
            _buf(i,6) = _molecule(j);
        } else {
            _buf(i,0) = _x(j,0) + _dx;
            _buf(i,1) = _x(j,1) + _dy;
            _buf(i,2) = _x(j,2) + _dz;
            _buf(i,3) = _tag(j);
            _buf(i,4) = _type(j);
            _buf(i,5) = _mask(j);
            _buf(i,6) = _molecule(j);
        }
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                                            DAT::tdual_xfloat_2d buf,int iswap,
                                            int pbc_flag, int *pbc, ExecutionSpace space)
  {
    X_FLOAT dx,dy,dz;
  
    if (pbc_flag != 0) {
      if (domain->triclinic == 0) {
        dx = pbc[0]*domain->xprd;
        dy = pbc[1]*domain->yprd;
        dz = pbc[2]*domain->zprd;
      } else {
        dx = pbc[0];
        dy = pbc[1];
        dz = pbc[2];
      }
      if(space==Host) {
        AtomVecBondKokkos_PackBorder<LMPHostType,1> f(
          buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
          iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
        Kokkos::parallel_for(n,f);
        LMPHostType::fence();
      } else {
        AtomVecBondKokkos_PackBorder<LMPDeviceType,1> f(
          buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
          iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
        Kokkos::parallel_for(n,f);
        LMPDeviceType::fence();
      }
  
    } else {
      dx = dy = dz = 0;
      if(space==Host) {
        AtomVecBondKokkos_PackBorder<LMPHostType,0> f(
          buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
          iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
        Kokkos::parallel_for(n,f);
        LMPHostType::fence();
      } else {
        AtomVecBondKokkos_PackBorder<LMPDeviceType,0> f(
          buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
          iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
        Kokkos::parallel_for(n,f);
        LMPDeviceType::fence();
      }
    }
    return n*size_border;
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_border(int n, int *list, double *buf,
                                     int pbc_flag, int *pbc)
  {
    int i,j,m;
    double dx,dy,dz;
  
    m = 0;
    if (pbc_flag == 0) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0);
        buf[m++] = h_x(j,1);
        buf[m++] = h_x(j,2);
        buf[m++] = ubuf(h_tag(j)).d;
        buf[m++] = ubuf(h_type(j)).d;
        buf[m++] = ubuf(h_mask(j)).d;
        buf[m++] = ubuf(h_molecule(j)).d;
      }
    } else {
      if (domain->triclinic == 0) {
        dx = pbc[0]*domain->xprd;
        dy = pbc[1]*domain->yprd;
        dz = pbc[2]*domain->zprd;
      } else {
        dx = pbc[0];
        dy = pbc[1];
        dz = pbc[2];
      }
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0) + dx;
        buf[m++] = h_x(j,1) + dy;
        buf[m++] = h_x(j,2) + dz;
        buf[m++] = ubuf(h_tag(j)).d;
        buf[m++] = ubuf(h_type(j)).d;
        buf[m++] = ubuf(h_mask(j)).d;
        buf[m++] = ubuf(h_molecule(j)).d;
      }
    }
  
    if (atom->nextra_border)
      for (int iextra = 0; iextra < atom->nextra_border; iextra++)
        m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
  
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_border_vel(int n, int *list, double *buf,
                                         int pbc_flag, int *pbc)
  {
    int i,j,m;
    double dx,dy,dz,dvx,dvy,dvz;
  
    m = 0;
    if (pbc_flag == 0) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = h_x(j,0);
        buf[m++] = h_x(j,1);
        buf[m++] = h_x(j,2);
        buf[m++] = ubuf(h_tag(j)).d;
        buf[m++] = ubuf(h_type(j)).d;
        buf[m++] = ubuf(h_mask(j)).d;
        buf[m++] = ubuf(h_molecule(j)).d;
        buf[m++] = h_v(j,0);
        buf[m++] = h_v(j,1);
        buf[m++] = h_v(j,2);
      }
    } else {
      if (domain->triclinic == 0) {
        dx = pbc[0]*domain->xprd;
        dy = pbc[1]*domain->yprd;
        dz = pbc[2]*domain->zprd;
      } else {
        dx = pbc[0];
        dy = pbc[1];
        dz = pbc[2];
      }
      if (!deform_vremap) {
        for (i = 0; i < n; i++) {
          j = list[i];
          buf[m++] = h_x(j,0) + dx;
          buf[m++] = h_x(j,1) + dy;
          buf[m++] = h_x(j,2) + dz;
          buf[m++] = ubuf(h_tag(j)).d;
          buf[m++] = ubuf(h_type(j)).d;
          buf[m++] = ubuf(h_mask(j)).d;
          buf[m++] = ubuf(h_molecule(j)).d;
          buf[m++] = h_v(j,0);
          buf[m++] = h_v(j,1);
          buf[m++] = h_v(j,2);
        }
      } else {
        dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
        dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
        dvz = pbc[2]*h_rate[2];
        for (i = 0; i < n; i++) {
          j = list[i];
          buf[m++] = h_x(j,0) + dx;
          buf[m++] = h_x(j,1) + dy;
          buf[m++] = h_x(j,2) + dz;
          buf[m++] = ubuf(h_tag(j)).d;
          buf[m++] = ubuf(h_type(j)).d;
          buf[m++] = ubuf(h_mask(j)).d;
          buf[m++] = ubuf(h_molecule(j)).d;
          if (mask[i] & deform_groupbit) {
            buf[m++] = h_v(j,0) + dvx;
            buf[m++] = h_v(j,1) + dvy;
            buf[m++] = h_v(j,2) + dvz;
          } else {
            buf[m++] = h_v(j,0);
            buf[m++] = h_v(j,1);
            buf[m++] = h_v(j,2);
          }
        }
      }
    }
  
    if (atom->nextra_border)
      for (int iextra = 0; iextra < atom->nextra_border; iextra++)
        m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
  
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_border_hybrid(int n, int *list, double *buf)
  {
    int i,j,m;
  
    m = 0;
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = h_molecule(j);
    }
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType>
  struct AtomVecBondKokkos_UnpackBorder {
    typedef DeviceType device_type;
    typedef ArrayTypes<DeviceType> AT;
  
    const typename AT::t_xfloat_2d_const _buf;
    typename AT::t_x_array _x;
    typename AT::t_tagint_1d _tag;
    typename AT::t_int_1d _type;
    typename AT::t_int_1d _mask;
    typename AT::t_tagint_1d _molecule;
    int _first;
  
  
    AtomVecBondKokkos_UnpackBorder(
        const typename AT::t_xfloat_2d_const &buf,
        typename AT::t_x_array &x,
        typename AT::t_tagint_1d &tag,
        typename AT::t_int_1d &type,
        typename AT::t_int_1d &mask,
        typename AT::t_tagint_1d &molecule,
        const int& first):
      _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
      _first(first){
    };
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int& i) const {
        _x(i+_first,0) = _buf(i,0);
        _x(i+_first,1) = _buf(i,1);
        _x(i+_first,2) = _buf(i,2);
        _tag(i+_first) = static_cast<int> (_buf(i,3));
        _type(i+_first) = static_cast<int>  (_buf(i,4));
        _mask(i+_first) = static_cast<int>  (_buf(i,5));
        _molecule(i+_first) = static_cast<int> (_buf(i,6));
  
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_border_kokkos(const int &n, const int &first,
                                               const DAT::tdual_xfloat_2d &buf,
                                               ExecutionSpace space) {
    modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
    while (first+n >= nmax) grow(0);
    modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
    if(space==Host) {
      struct AtomVecBondKokkos_UnpackBorder<LMPHostType>
        f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
      Kokkos::parallel_for(n,f);
      LMPHostType::fence();
    } else {
      struct AtomVecBondKokkos_UnpackBorder<LMPDeviceType>
        f(buf.view<LMPDeviceType>(),d_x,d_tag,d_type,d_mask,d_molecule,first);
      Kokkos::parallel_for(n,f);
      LMPDeviceType::fence();
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_border(int n, int first, double *buf)
  {
    int i,m,last;
  
    m = 0;
    last = first + n;
    for (i = first; i < last; i++) {
      if (i == nmax) grow(0);
      modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
      h_x(i,0) = buf[m++];
      h_x(i,1) = buf[m++];
      h_x(i,2) = buf[m++];
      h_tag(i) =  (tagint)  ubuf(buf[m++]).i;
      h_type(i) = (int) ubuf(buf[m++]).i;
      h_mask(i) = (int) ubuf(buf[m++]).i;
      h_molecule(i) = (tagint) ubuf(buf[m++]).i;
    }
  
    if (atom->nextra_border)
      for (int iextra = 0; iextra < atom->nextra_border; iextra++)
        m += modify->fix[atom->extra_border[iextra]]->
          unpack_border(n,first,&buf[m]);
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::unpack_border_vel(int n, int first, double *buf)
  {
    int i,m,last;
  
    m = 0;
    last = first + n;
    for (i = first; i < last; i++) {
      if (i == nmax) grow(0);
      modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
      h_x(i,0) = buf[m++];
      h_x(i,1) = buf[m++];
      h_x(i,2) = buf[m++];
      h_tag(i) =  (tagint)  ubuf(buf[m++]).i;
      h_type(i) = (int) ubuf(buf[m++]).i;
      h_mask(i) = (int) ubuf(buf[m++]).i;
      h_molecule(i) = (tagint) ubuf(buf[m++]).i;
      h_v(i,0) = buf[m++];
      h_v(i,1) = buf[m++];
      h_v(i,2) = buf[m++];
    }
  
    if (atom->nextra_border)
      for (int iextra = 0; iextra < atom->nextra_border; iextra++)
        m += modify->fix[atom->extra_border[iextra]]->
          unpack_border(n,first,&buf[m]);
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::unpack_border_hybrid(int n, int first, double *buf)
  {
    int i,m,last;
  
    m = 0;
    last = first + n;
    for (i = first; i < last; i++)
      h_molecule(i) = (tagint) ubuf(buf[m++]).i;
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType>
  struct AtomVecBondKokkos_PackExchangeFunctor {
    typedef DeviceType device_type;
    typedef ArrayTypes<DeviceType> AT;
    typename AT::t_x_array_randomread _x;
    typename AT::t_v_array_randomread _v;
    typename AT::t_tagint_1d_randomread _tag;
    typename AT::t_int_1d_randomread _type;
    typename AT::t_int_1d_randomread _mask;
    typename AT::t_imageint_1d_randomread _image;
    typename AT::t_tagint_1d_randomread _molecule;
    typename AT::t_int_2d_randomread _nspecial;
    typename AT::t_tagint_2d_randomread _special;
    typename AT::t_int_1d_randomread _num_bond;
    typename AT::t_int_2d_randomread _bond_type;
    typename AT::t_tagint_2d_randomread _bond_atom;
    typename AT::t_x_array _xw;
    typename AT::t_v_array _vw;
    typename AT::t_tagint_1d _tagw;
    typename AT::t_int_1d _typew;
    typename AT::t_int_1d _maskw;
    typename AT::t_imageint_1d _imagew;
    typename AT::t_tagint_1d _moleculew;
    typename AT::t_int_2d _nspecialw;
    typename AT::t_tagint_2d _specialw;
    typename AT::t_int_1d _num_bondw;
    typename AT::t_int_2d _bond_typew;
    typename AT::t_tagint_2d _bond_atomw;
  
    typename AT::t_xfloat_2d_um _buf;
    typename AT::t_int_1d_const _sendlist;
    typename AT::t_int_1d_const _copylist;
    int _nlocal,_dim;
    X_FLOAT _lo,_hi;
    size_t elements;
  
    AtomVecBondKokkos_PackExchangeFunctor(
        const AtomKokkos* atom,
        const typename AT::tdual_xfloat_2d buf,
        typename AT::tdual_int_1d sendlist,
        typename AT::tdual_int_1d copylist,int nlocal, int dim,
                  X_FLOAT lo, X_FLOAT hi):
      _x(atom->k_x.view<DeviceType>()),
      _v(atom->k_v.view<DeviceType>()),
      _tag(atom->k_tag.view<DeviceType>()),
      _type(atom->k_type.view<DeviceType>()),
      _mask(atom->k_mask.view<DeviceType>()),
      _image(atom->k_image.view<DeviceType>()),
  		_molecule(atom->k_molecule.view<DeviceType>()),
  		_nspecial(atom->k_nspecial.view<DeviceType>()),
  		_special(atom->k_special.view<DeviceType>()),
  		_num_bond(atom->k_num_bond.view<DeviceType>()),
  		_bond_type(atom->k_bond_type.view<DeviceType>()),
  		_bond_atom(atom->k_bond_atom.view<DeviceType>()),
      _xw(atom->k_x.view<DeviceType>()),
      _vw(atom->k_v.view<DeviceType>()),
      _tagw(atom->k_tag.view<DeviceType>()),
      _typew(atom->k_type.view<DeviceType>()),
      _maskw(atom->k_mask.view<DeviceType>()),
      _imagew(atom->k_image.view<DeviceType>()),
  		_moleculew(atom->k_molecule.view<DeviceType>()),
  		_nspecialw(atom->k_nspecial.view<DeviceType>()),
  		_specialw(atom->k_special.view<DeviceType>()),
  		_num_bondw(atom->k_num_bond.view<DeviceType>()),
  		_bond_typew(atom->k_bond_type.view<DeviceType>()),
  		_bond_atomw(atom->k_bond_atom.view<DeviceType>()),
      _sendlist(sendlist.template view<DeviceType>()),
      _copylist(copylist.template view<DeviceType>()),
      _nlocal(nlocal),_dim(dim),
      _lo(lo),_hi(hi){
      // 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial,
      // maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom,
      // 1 to store buffer lenght
      elements = 16+atom->maxspecial+atom->bond_per_atom+atom->bond_per_atom;
      const int maxsendlist = (buf.template view<DeviceType>().dimension_0()*
  			     buf.template view<DeviceType>().dimension_1())/elements;
      buffer_view<DeviceType>(_buf,buf,maxsendlist,elements);
    }
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int &mysend) const {
      int k;
      const int i = _sendlist(mysend);
      _buf(mysend,0) = elements;
      int m = 1;
      _buf(mysend,m++) = _x(i,0);
      _buf(mysend,m++) = _x(i,1);
      _buf(mysend,m++) = _x(i,2);
      _buf(mysend,m++) = _v(i,0);
      _buf(mysend,m++) = _v(i,1);
      _buf(mysend,m++) = _v(i,2);
      _buf(mysend,m++) = _tag(i);
      _buf(mysend,m++) = _type(i);
      _buf(mysend,m++) = _mask(i);
      _buf(mysend,m++) = _image(i);
      _buf(mysend,m++) = _molecule(i);
      _buf(mysend,m++) = _num_bond(i);
      for (k = 0; k < _num_bond(i); k++) {
        _buf(mysend,m++) = _bond_type(i,k);
        _buf(mysend,m++) = _bond_atom(i,k);
      }
      _buf(mysend,m++) = _nspecial(i,0);
      _buf(mysend,m++) = _nspecial(i,1);
      _buf(mysend,m++) = _nspecial(i,2);
      for (k = 0; k < _nspecial(i,2); k++)
        _buf(mysend,m++) = _special(i,k);
  
      const int j = _copylist(mysend);
  
      if(j>-1) {
      _xw(i,0) = _x(j,0);
      _xw(i,1) = _x(j,1);
      _xw(i,2) = _x(j,2);
      _vw(i,0) = _v(j,0);
      _vw(i,1) = _v(j,1);
      _vw(i,2) = _v(j,2);
      _tagw(i) = _tag(j);
      _typew(i) = _type(j);
      _maskw(i) = _mask(j);
      _imagew(i) = _image(j);
      _moleculew(i) = _molecule(j);
      _num_bondw(i) = _num_bond(j);
      for (k = 0; k < _num_bond(j); k++) {
        _bond_typew(i,k) = _bond_type(j,k);
        _bond_atomw(i,k) = _bond_atom(j,k);
      }
      _nspecialw(i,0) = _nspecial(j,0);
      _nspecialw(i,1) = _nspecial(j,1);
      _nspecialw(i,2) = _nspecial(j,2);
      for (k = 0; k < _nspecial(j,2); k++)
        _specialw(i,k) = _special(j,k);
      }
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf,
                                              DAT::tdual_int_1d k_sendlist,
                                              DAT::tdual_int_1d k_copylist,
                                              ExecutionSpace space,int dim,X_FLOAT lo,
                                              X_FLOAT hi )
  {
    const int elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom;
    if(nsend > (int) (k_buf.view<LMPHostType>().dimension_0()*
  	      k_buf.view<LMPHostType>().dimension_1())/elements) {
      int newsize = nsend*elements/k_buf.view<LMPHostType>().dimension_1()+1;
      k_buf.resize(newsize,k_buf.view<LMPHostType>().dimension_1());
    }
    if(space == Host) {
      AtomVecBondKokkos_PackExchangeFunctor<LMPHostType>
        f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
      Kokkos::parallel_for(nsend,f);
      LMPHostType::fence();
      return nsend*elements;
    } else {
      AtomVecBondKokkos_PackExchangeFunctor<LMPDeviceType>
        f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi);
      Kokkos::parallel_for(nsend,f);
      LMPDeviceType::fence();
      return nsend*elements;
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_exchange(int i, double *buf)
  {
    int k;
    int m = 1;
    buf[m++] = h_x(i,0);
    buf[m++] = h_x(i,1);
    buf[m++] = h_x(i,2);
    buf[m++] = h_v(i,0);
    buf[m++] = h_v(i,1);
    buf[m++] = h_v(i,2);
    buf[m++] = ubuf(h_tag(i)).d;
    buf[m++] = ubuf(h_type(i)).d;
    buf[m++] = ubuf(h_mask(i)).d;
    buf[m++] = ubuf(h_image(i)).d;
    buf[m++] = ubuf(h_molecule(i)).d;
  
    buf[m++] = ubuf(h_num_bond(i)).d;
    for (k = 0; k < h_num_bond(i); k++) {
      buf[m++] = ubuf(h_bond_type(i,k)).d;
      buf[m++] = ubuf(h_bond_atom(i,k)).d;
    }
    buf[m++] = ubuf(h_nspecial(i,0)).d;
    buf[m++] = ubuf(h_nspecial(i,1)).d;
    buf[m++] = ubuf(h_nspecial(i,2)).d;
    for (k = 0; k < h_nspecial(i,2); k++)
      buf[m++] = ubuf(h_special(i,k)).d;
  
    if (atom->nextra_grow)
      for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
        m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
  
    buf[0] = m;
    return m;
  }
  
  /* ---------------------------------------------------------------------- */
  
  template<class DeviceType>
  struct AtomVecBondKokkos_UnpackExchangeFunctor {
    typedef DeviceType device_type;
    typedef ArrayTypes<DeviceType> AT;
    typename AT::t_x_array _x;
    typename AT::t_v_array _v;
    typename AT::t_tagint_1d _tag;
    typename AT::t_int_1d _type;
    typename AT::t_int_1d _mask;
    typename AT::t_imageint_1d _image;
    typename AT::t_tagint_1d _molecule;
    typename AT::t_int_2d _nspecial;
    typename AT::t_tagint_2d _special;
    typename AT::t_int_1d _num_bond;
    typename AT::t_int_2d _bond_type;
    typename AT::t_tagint_2d _bond_atom;
  
    typename AT::t_xfloat_2d_um _buf;
    typename AT::t_int_1d _nlocal;
    int _dim;
    X_FLOAT _lo,_hi;
    size_t elements;
  
    AtomVecBondKokkos_UnpackExchangeFunctor(
        const AtomKokkos* atom,
        const typename AT::tdual_xfloat_2d buf,
        typename AT::tdual_int_1d nlocal,
        int dim, X_FLOAT lo, X_FLOAT hi):
      _x(atom->k_x.view<DeviceType>()),
      _v(atom->k_v.view<DeviceType>()),
      _tag(atom->k_tag.view<DeviceType>()),
      _type(atom->k_type.view<DeviceType>()),
      _mask(atom->k_mask.view<DeviceType>()),
      _image(atom->k_image.view<DeviceType>()),
  		_molecule(atom->k_molecule.view<DeviceType>()),
  		_nspecial(atom->k_nspecial.view<DeviceType>()),
  		_special(atom->k_special.view<DeviceType>()),
  		_num_bond(atom->k_num_bond.view<DeviceType>()),
  		_bond_type(atom->k_bond_type.view<DeviceType>()),
  		_bond_atom(atom->k_bond_atom.view<DeviceType>()),
      _nlocal(nlocal.template view<DeviceType>()),_dim(dim),
      _lo(lo),_hi(hi){
      elements = 16+atom->maxspecial+atom->bond_per_atom+atom->bond_per_atom;
      const int maxsendlist = (buf.template view<DeviceType>().dimension_0()*
  			     buf.template view<DeviceType>().dimension_1())/elements;
      buffer_view<DeviceType>(_buf,buf,maxsendlist,elements);
    }
  
    KOKKOS_INLINE_FUNCTION
    void operator() (const int &myrecv) const {
      X_FLOAT x = _buf(myrecv,_dim+1);
      if (x >= _lo && x < _hi) {
        int i = Kokkos::atomic_fetch_add(&_nlocal(0),1);
        int m = 1;
        _x(i,0) = _buf(myrecv,m++);
        _x(i,1) = _buf(myrecv,m++);
        _x(i,2) = _buf(myrecv,m++);
        _v(i,0) = _buf(myrecv,m++);
        _v(i,1) = _buf(myrecv,m++);
        _v(i,2) = _buf(myrecv,m++);
        _tag(i) = _buf(myrecv,m++);
        _type(i) = _buf(myrecv,m++);
        _mask(i) = _buf(myrecv,m++);
        _image(i) = _buf(myrecv,m++);
  
        _molecule(i) = _buf(myrecv,m++);
        _num_bond(i) = _buf(myrecv,m++);
        int k;
        for (k = 0; k < _num_bond(i); k++) {
          _bond_type(i,k) = _buf(myrecv,m++);
          _bond_atom(i,k) = _buf(myrecv,m++);
        }
        _nspecial(i,0) = _buf(myrecv,m++);
        _nspecial(i,1) = _buf(myrecv,m++);
        _nspecial(i,2) = _buf(myrecv,m++);
        for (k = 0; k < _nspecial(i,2); k++)
          _special(i,k) = _buf(myrecv,m++);
      }
    }
  };
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,
                                                int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,
                                                ExecutionSpace space) {
    const size_t elements = 16+atomKK->maxspecial+atomKK->bond_per_atom+atomKK->bond_per_atom;
    if(space == Host) {
      k_count.h_view(0) = nlocal;
      AtomVecBondKokkos_UnpackExchangeFunctor<LMPHostType>
        f(atomKK,k_buf,k_count,dim,lo,hi);
      Kokkos::parallel_for(nrecv/elements,f);
      LMPHostType::fence();
      return k_count.h_view(0);
    } else {
      k_count.h_view(0) = nlocal;
      k_count.modify<LMPHostType>();
      k_count.sync<LMPDeviceType>();
      AtomVecBondKokkos_UnpackExchangeFunctor<LMPDeviceType>
        f(atomKK,k_buf,k_count,dim,lo,hi);
      Kokkos::parallel_for(nrecv/elements,f);
      LMPDeviceType::fence();
      k_count.modify<LMPDeviceType>();
      k_count.sync<LMPHostType>();
  
      return k_count.h_view(0);
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::unpack_exchange(double *buf)
  {
    int nlocal = atom->nlocal;
    if (nlocal == nmax) grow(0);
    modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
  
    int k;
    int m = 1;
    h_x(nlocal,0) = buf[m++];
    h_x(nlocal,1) = buf[m++];
    h_x(nlocal,2) = buf[m++];
    h_v(nlocal,0) = buf[m++];
    h_v(nlocal,1) = buf[m++];
    h_v(nlocal,2) = buf[m++];
    h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
    h_type(nlocal) = (int) ubuf(buf[m++]).i;
    h_mask(nlocal) = (int) ubuf(buf[m++]).i;
    h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
    h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i;
  
    h_num_bond(nlocal) = (int) ubuf(buf[m++]).i;
    for (k = 0; k < h_num_bond(nlocal); k++) {
      h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i;
      h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i;
    }
  
    h_nspecial(nlocal,0) = (int) ubuf(buf[m++]).i;
    h_nspecial(nlocal,1) = (int) ubuf(buf[m++]).i;
    h_nspecial(nlocal,2) = (int) ubuf(buf[m++]).i;
    for (k = 0; k < h_nspecial(nlocal,2); k++)
     h_special(nlocal,k) = (tagint) ubuf(buf[m++]).i;
  
    if (atom->nextra_grow)
      for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
        m += modify->fix[atom->extra_grow[iextra]]->
          unpack_exchange(nlocal,&buf[m]);
  
    atom->nlocal++;
    return m;
  }
  
  /* ----------------------------------------------------------------------
     size of restart data for all atoms owned by this proc
     include extra data stored by fixes
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::size_restart()
  {
    int i;
  
    int nlocal = atom->nlocal;
    int n = 0;
    for (i = 0; i < nlocal; i++)
      n += 13 + 2*h_num_bond[i];
  
    if (atom->nextra_restart)
      for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
        for (i = 0; i < nlocal; i++)
          n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
  
    return n;
  }
  
  /* ----------------------------------------------------------------------
     pack atom I's data for restart file including extra quantities
     xyz must be 1st 3 values, so that read_restart can test on them
     molecular types may be negative, but write as positive
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_restart(int i, double *buf)
  {
    sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
              MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
    int m = 1;
    buf[m++] = h_x(i,0);
    buf[m++] = h_x(i,1);
    buf[m++] = h_x(i,2);
    buf[m++] = ubuf(h_tag(i)).d;
    buf[m++] = ubuf(h_type(i)).d;
    buf[m++] = ubuf(h_mask(i)).d;
    buf[m++] = ubuf(h_image(i)).d;
    buf[m++] = h_v(i,0);
    buf[m++] = h_v(i,1);
    buf[m++] = h_v(i,2);
  
    buf[m++] = ubuf(h_molecule(i)).d;
  
    buf[m++] = ubuf(h_num_bond(i)).d;
    for (int k = 0; k < h_num_bond(i); k++) {
      buf[m++] = ubuf(MAX(h_bond_type(i,k),-h_bond_type(i,k))).d;
      buf[m++] = ubuf(h_bond_atom(i,k)).d;
    }
  
    if (atom->nextra_restart)
      for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
        m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
  
    buf[0] = m;
    return m;
  }
  
  /* ----------------------------------------------------------------------
     unpack data for one atom from restart file including extra quantities
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::unpack_restart(double *buf)
  {
    int k;
  
    int nlocal = atom->nlocal;
    if (nlocal == nmax) {
      grow(0);
      if (atom->nextra_store)
        memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
    }
    modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK |
             MASK_MASK | IMAGE_MASK | MOLECULE_MASK | BOND_MASK | SPECIAL_MASK);
    int m = 1;
    h_x(nlocal,0) = buf[m++];
    h_x(nlocal,1) = buf[m++];
    h_x(nlocal,2) = buf[m++];
    h_tag(nlocal) = (tagint) ubuf(buf[m++]).i;
    h_type(nlocal) = (int) ubuf(buf[m++]).i;
    h_mask(nlocal) = (int) ubuf(buf[m++]).i;
    h_image(nlocal) = (imageint) ubuf(buf[m++]).i;
    h_v(nlocal,0) = buf[m++];
    h_v(nlocal,1) = buf[m++];
    h_v(nlocal,2) = buf[m++];
  
    h_molecule(nlocal) = (tagint) ubuf(buf[m++]).i;
  
    h_num_bond(nlocal) = (int) ubuf(buf[m++]).i;
    for (k = 0; k < h_num_bond(nlocal); k++) {
      h_bond_type(nlocal,k) = (int) ubuf(buf[m++]).i;
      h_bond_atom(nlocal,k) = (tagint) ubuf(buf[m++]).i;
    }
  
    h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0;
  
    double **extra = atom->extra;
    if (atom->nextra_store) {
      int size = static_cast<int> (ubuf(buf[m++]).i) - m;
      for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
    }
  
    atom->nlocal++;
    return m;
  }
  
  /* ----------------------------------------------------------------------
     create one atom of itype at coord
     set other values to defaults
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::create_atom(int itype, double *coord)
  {
    int nlocal = atom->nlocal;
    if (nlocal == nmax) {
      atomKK->modified(Host,ALL_MASK);
      grow(0);
    }
    atomKK->modified(Host,ALL_MASK);
  
    tag[nlocal] = 0;
    type[nlocal] = itype;
    h_x(nlocal,0) = coord[0];
    h_x(nlocal,1) = coord[1];
    h_x(nlocal,2) = coord[2];
    h_mask(nlocal) = 1;
    h_image(nlocal) = ((imageint) IMGMAX << IMG2BITS) |
      ((imageint) IMGMAX << IMGBITS) | IMGMAX;
    h_v(nlocal,0) = 0.0;
    h_v(nlocal,1) = 0.0;
    h_v(nlocal,2) = 0.0;
  
    h_molecule(nlocal) = 0;
    h_num_bond(nlocal) = 0;
    h_nspecial(nlocal,0) = h_nspecial(nlocal,1) = h_nspecial(nlocal,2) = 0;
  
    atom->nlocal++;
  }
  
  /* ----------------------------------------------------------------------
     unpack one line from Atoms section of data file
     initialize other atom quantities
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
                                    char **values)
  {
    int nlocal = atomKK->nlocal;
    if (nlocal == nmax) grow(0);
    atomKK->modified(Host,ALL_MASK);
  
    h_tag(nlocal) = atoi(values[0]);
    h_molecule(nlocal) = atoi(values[1]);
    h_type(nlocal) = atoi(values[2]);
    if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
      error->one(FLERR,"Invalid atom type in Atoms section of data file");
  
    h_x(nlocal,0) = coord[0];
    h_x(nlocal,1) = coord[1];
    h_x(nlocal,2) = coord[2];
  
    h_image(nlocal) = imagetmp;
  
    h_mask(nlocal) = 1;
    h_v(nlocal,0) = 0.0;
    h_v(nlocal,1) = 0.0;
    h_v(nlocal,2) = 0.0;
    h_num_bond(nlocal) = 0;
  
    atomKK->nlocal++;
  }
  
  /* ----------------------------------------------------------------------
     unpack hybrid quantities from one line in Atoms section of data file
     initialize other atom quantities for this sub-style
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::data_atom_hybrid(int nlocal, char **values)
  {
    h_molecule(nlocal) = atoi(values[0]);
    h_num_bond(nlocal) = 0;
    return 1;
  }
  
  /* ----------------------------------------------------------------------
     pack atom info for data file including 3 image flags
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::pack_data(double **buf)
  {
    int nlocal = atom->nlocal;
    for (int i = 0; i < nlocal; i++) {
      buf[i][0] = h_tag(i);
      buf[i][1] = h_molecule(i);
      buf[i][2] = h_type(i);
      buf[i][3] = h_x(i,0);
      buf[i][4] = h_x(i,1);
      buf[i][5] = h_x(i,2);
      buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX;
      buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX;
      buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX;
    }
  }
  
  /* ----------------------------------------------------------------------
     pack hybrid atom info for data file
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::pack_data_hybrid(int i, double *buf)
  {
    buf[0] = h_molecule(i);
    return 1;
  }
  
  /* ----------------------------------------------------------------------
     write atom info to data file including 3 image flags
  ------------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::write_data(FILE *fp, int n, double **buf)
  {
    for (int i = 0; i < n; i++)
      fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %d %d %d\n",
              (int) buf[i][0],(int) buf[i][1], (int) buf[i][2],
  	    buf[i][3],buf[i][4],buf[i][5],
              (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]);
  }
  
  /* ----------------------------------------------------------------------
     write hybrid atom info to data file
  ------------------------------------------------------------------------- */
  
  int AtomVecBondKokkos::write_data_hybrid(FILE *fp, double *buf)
  {
    fprintf(fp," " TAGINT_FORMAT, (tagint) (buf[0]));
    return 1;
  }
  
  /* ----------------------------------------------------------------------
     return # of bytes of allocated memory
  ------------------------------------------------------------------------- */
  
  bigint AtomVecBondKokkos::memory_usage()
  {
    bigint bytes = 0;
  
    if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
    if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
    if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
    if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
    if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
    if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
    if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3);
  
    if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
    if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);
    if (atom->memcheck("special"))
      bytes += memory->usage(special,nmax,atom->maxspecial);
  
    if (atom->memcheck("num_bond")) bytes += memory->usage(num_bond,nmax);
    if (atom->memcheck("bond_type"))
      bytes += memory->usage(bond_type,nmax,atom->bond_per_atom);
    if (atom->memcheck("bond_atom"))
      bytes += memory->usage(bond_atom,nmax,atom->bond_per_atom);
  
    return bytes;
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::sync(ExecutionSpace space, unsigned int mask)
  {
    if (space == Device) {
      if (mask & X_MASK) atomKK->k_x.sync<LMPDeviceType>();
      if (mask & V_MASK) atomKK->k_v.sync<LMPDeviceType>();
      if (mask & F_MASK) atomKK->k_f.sync<LMPDeviceType>();
      if (mask & TAG_MASK) atomKK->k_tag.sync<LMPDeviceType>();
      if (mask & TYPE_MASK) atomKK->k_type.sync<LMPDeviceType>();
      if (mask & MASK_MASK) atomKK->k_mask.sync<LMPDeviceType>();
      if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPDeviceType>();
      if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPDeviceType>();
      if (mask & SPECIAL_MASK) {
        atomKK->k_nspecial.sync<LMPDeviceType>();
        atomKK->k_special.sync<LMPDeviceType>();
      }
      if (mask & BOND_MASK) {
        atomKK->k_num_bond.sync<LMPDeviceType>();
        atomKK->k_bond_type.sync<LMPDeviceType>();
        atomKK->k_bond_atom.sync<LMPDeviceType>();
      }
    } else {
      if (mask & X_MASK) atomKK->k_x.sync<LMPHostType>();
      if (mask & V_MASK) atomKK->k_v.sync<LMPHostType>();
      if (mask & F_MASK) atomKK->k_f.sync<LMPHostType>();
      if (mask & TAG_MASK) atomKK->k_tag.sync<LMPHostType>();
      if (mask & TYPE_MASK) atomKK->k_type.sync<LMPHostType>();
      if (mask & MASK_MASK) atomKK->k_mask.sync<LMPHostType>();
      if (mask & IMAGE_MASK) atomKK->k_image.sync<LMPHostType>();
      if (mask & MOLECULE_MASK) atomKK->k_molecule.sync<LMPHostType>();
      if (mask & SPECIAL_MASK) {
        atomKK->k_nspecial.sync<LMPHostType>();
        atomKK->k_special.sync<LMPHostType>();
      }
      if (mask & BOND_MASK) {
        atomKK->k_num_bond.sync<LMPHostType>();
        atomKK->k_bond_type.sync<LMPHostType>();
        atomKK->k_bond_atom.sync<LMPHostType>();
      }
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask)
  {
    if (space == Device) {
      if ((mask & X_MASK) && atomKK->k_x.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_x_array>(atomKK->k_x,space);
      if ((mask & V_MASK) && atomKK->k_v.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_v_array>(atomKK->k_v,space);
      if ((mask & F_MASK) && atomKK->k_f.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_f_array>(atomKK->k_f,space);
      if ((mask & TAG_MASK) && atomKK->k_tag.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_tag,space);
      if ((mask & TYPE_MASK) && atomKK->k_type.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_int_1d>(atomKK->k_type,space);
      if ((mask & MASK_MASK) && atomKK->k_mask.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_int_1d>(atomKK->k_mask,space);
      if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_imageint_1d>(atomKK->k_image,space);
      if ((mask & MOLECULE_MASK) && atomKK->k_molecule.need_sync<LMPDeviceType>())
        perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_molecule,space);
      if (mask & SPECIAL_MASK) {
        if (atomKK->k_nspecial.need_sync<LMPDeviceType>())
          perform_async_copy<DAT::tdual_int_2d>(atomKK->k_nspecial,space);
        if (atomKK->k_special.need_sync<LMPDeviceType>())
          perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_special,space);
      }
      if (mask & BOND_MASK) {
        if (atomKK->k_num_bond.need_sync<LMPDeviceType>())
          perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_bond,space);
        if (atomKK->k_bond_type.need_sync<LMPDeviceType>())
          perform_async_copy<DAT::tdual_int_2d>(atomKK->k_bond_type,space);
        if (atomKK->k_bond_atom.need_sync<LMPDeviceType>())
          perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_bond_atom,space);
      }
    } else {
      if ((mask & X_MASK) && atomKK->k_x.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_x_array>(atomKK->k_x,space);
      if ((mask & V_MASK) && atomKK->k_v.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_v_array>(atomKK->k_v,space);
      if ((mask & F_MASK) && atomKK->k_f.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_f_array>(atomKK->k_f,space);
      if ((mask & TAG_MASK) && atomKK->k_tag.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_tag,space);
      if ((mask & TYPE_MASK) && atomKK->k_type.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_int_1d>(atomKK->k_type,space);
      if ((mask & MASK_MASK) && atomKK->k_mask.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_int_1d>(atomKK->k_mask,space);
      if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_imageint_1d>(atomKK->k_image,space);
      if ((mask & MOLECULE_MASK) && atomKK->k_molecule.need_sync<LMPHostType>())
        perform_async_copy<DAT::tdual_tagint_1d>(atomKK->k_molecule,space);
      if (mask & SPECIAL_MASK) {
        if (atomKK->k_nspecial.need_sync<LMPHostType>())
          perform_async_copy<DAT::tdual_int_2d>(atomKK->k_nspecial,space);
        if (atomKK->k_special.need_sync<LMPHostType>())
          perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_special,space);
      }
      if (mask & BOND_MASK) {
        if (atomKK->k_num_bond.need_sync<LMPHostType>())
          perform_async_copy<DAT::tdual_int_1d>(atomKK->k_num_bond,space);
        if (atomKK->k_bond_type.need_sync<LMPHostType>())
          perform_async_copy<DAT::tdual_int_2d>(atomKK->k_bond_type,space);
        if (atomKK->k_bond_atom.need_sync<LMPHostType>())
          perform_async_copy<DAT::tdual_tagint_2d>(atomKK->k_bond_atom,space);
      }
    }
  }
  
  /* ---------------------------------------------------------------------- */
  
  void AtomVecBondKokkos::modified(ExecutionSpace space, unsigned int mask)
  {
    if (space == Device) {
      if (mask & X_MASK) atomKK->k_x.modify<LMPDeviceType>();
      if (mask & V_MASK) atomKK->k_v.modify<LMPDeviceType>();
      if (mask & F_MASK) atomKK->k_f.modify<LMPDeviceType>();
      if (mask & TAG_MASK) atomKK->k_tag.modify<LMPDeviceType>();
      if (mask & TYPE_MASK) atomKK->k_type.modify<LMPDeviceType>();
      if (mask & MASK_MASK) atomKK->k_mask.modify<LMPDeviceType>();
      if (mask & IMAGE_MASK) atomKK->k_image.modify<LMPDeviceType>();
      if (mask & MOLECULE_MASK) atomKK->k_molecule.modify<LMPDeviceType>();
      if (mask & SPECIAL_MASK) {
        atomKK->k_nspecial.modify<LMPDeviceType>();
        atomKK->k_special.modify<LMPDeviceType>();
      }
      if (mask & BOND_MASK) {
        atomKK->k_num_bond.modify<LMPDeviceType>();
        atomKK->k_bond_type.modify<LMPDeviceType>();
        atomKK->k_bond_atom.modify<LMPDeviceType>();
      }
    } else {
      if (mask & X_MASK) atomKK->k_x.modify<LMPHostType>();
      if (mask & V_MASK) atomKK->k_v.modify<LMPHostType>();
      if (mask & F_MASK) atomKK->k_f.modify<LMPHostType>();
      if (mask & TAG_MASK) atomKK->k_tag.modify<LMPHostType>();
      if (mask & TYPE_MASK) atomKK->k_type.modify<LMPHostType>();
      if (mask & MASK_MASK) atomKK->k_mask.modify<LMPHostType>();
      if (mask & IMAGE_MASK) atomKK->k_image.modify<LMPHostType>();
      if (mask & MOLECULE_MASK) atomKK->k_molecule.modify<LMPHostType>();
      if (mask & SPECIAL_MASK) {
        atomKK->k_nspecial.modify<LMPHostType>();
        atomKK->k_special.modify<LMPHostType>();
      }
      if (mask & BOND_MASK) {
        atomKK->k_num_bond.modify<LMPHostType>();
        atomKK->k_bond_type.modify<LMPHostType>();
        atomKK->k_bond_atom.modify<LMPHostType>();
      }
    }
  }
  
  