720 lines
28 KiB
C++
720 lines
28 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "atom_vec_bond_kokkos.h"
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#include "atom_kokkos.h"
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#include "atom_masks.h"
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#include "comm_kokkos.h"
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#include "domain.h"
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#include "error.h"
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#include "fix.h"
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#include "memory_kokkos.h"
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#include "modify.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVec(lmp),
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AtomVecKokkos(lmp), AtomVecBond(lmp)
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{
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}
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/* ----------------------------------------------------------------------
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grow atom arrays
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n = 0 grows arrays by DELTA
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n > 0 allocates arrays to size n
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------------------------------------------------------------------------- */
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void AtomVecBondKokkos::grow(int n)
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{
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auto DELTA = LMP_KOKKOS_AV_DELTA;
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int step = MAX(DELTA,nmax*0.01);
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if (n == 0) nmax += step;
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else nmax = n;
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atomKK->nmax = nmax;
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if (nmax < 0 || nmax > MAXSMALLINT)
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error->one(FLERR,"Per-processor system is too big");
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atomKK->sync(Device,ALL_MASK);
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atomKK->modified(Device,ALL_MASK);
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memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
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memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
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memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
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memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
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memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,"atom:x");
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memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,"atom:v");
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memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,"atom:f");
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memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
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memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
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memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
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memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
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memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
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memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
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grow_pointers();
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atomKK->sync(Host,ALL_MASK);
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if (atom->nextra_grow)
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for (int iextra = 0; iextra < atomKK->nextra_grow; iextra++)
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modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
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}
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/* ----------------------------------------------------------------------
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reset local array ptrs
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------------------------------------------------------------------------- */
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void AtomVecBondKokkos::grow_pointers()
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{
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tag = atomKK->tag;
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d_tag = atomKK->k_tag.d_view;
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h_tag = atomKK->k_tag.h_view;
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type = atomKK->type;
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d_type = atomKK->k_type.d_view;
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h_type = atomKK->k_type.h_view;
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mask = atomKK->mask;
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d_mask = atomKK->k_mask.d_view;
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h_mask = atomKK->k_mask.h_view;
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image = atomKK->image;
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d_image = atomKK->k_image.d_view;
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h_image = atomKK->k_image.h_view;
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x = atomKK->x;
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d_x = atomKK->k_x.d_view;
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h_x = atomKK->k_x.h_view;
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v = atomKK->v;
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d_v = atomKK->k_v.d_view;
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h_v = atomKK->k_v.h_view;
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f = atomKK->f;
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d_f = atomKK->k_f.d_view;
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h_f = atomKK->k_f.h_view;
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molecule = atomKK->molecule;
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d_molecule = atomKK->k_molecule.d_view;
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h_molecule = atomKK->k_molecule.h_view;
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nspecial = atomKK->nspecial;
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d_nspecial = atomKK->k_nspecial.d_view;
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h_nspecial = atomKK->k_nspecial.h_view;
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special = atomKK->special;
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d_special = atomKK->k_special.d_view;
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h_special = atomKK->k_special.h_view;
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num_bond = atomKK->num_bond;
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d_num_bond = atomKK->k_num_bond.d_view;
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h_num_bond = atomKK->k_num_bond.h_view;
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bond_type = atomKK->bond_type;
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d_bond_type = atomKK->k_bond_type.d_view;
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h_bond_type = atomKK->k_bond_type.h_view;
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bond_atom = atomKK->bond_atom;
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d_bond_atom = atomKK->k_bond_atom.d_view;
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h_bond_atom = atomKK->k_bond_atom.h_view;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType,int PBC_FLAG>
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struct AtomVecBondKokkos_PackBorder {
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typedef DeviceType device_type;
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typedef ArrayTypes<DeviceType> AT;
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typename AT::t_xfloat_2d _buf;
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const typename AT::t_int_2d_const _list;
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const int _iswap;
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const typename AT::t_x_array_randomread _x;
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const typename AT::t_tagint_1d _tag;
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const typename AT::t_int_1d _type;
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const typename AT::t_int_1d _mask;
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const typename AT::t_tagint_1d _molecule;
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X_FLOAT _dx,_dy,_dz;
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AtomVecBondKokkos_PackBorder(
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const typename AT::t_xfloat_2d &buf,
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const typename AT::t_int_2d_const &list,
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const int & iswap,
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const typename AT::t_x_array &x,
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const typename AT::t_tagint_1d &tag,
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const typename AT::t_int_1d &type,
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const typename AT::t_int_1d &mask,
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const typename AT::t_tagint_1d &molecule,
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const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz):
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_buf(buf),_list(list),_iswap(iswap),
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_x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
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_dx(dx),_dy(dy),_dz(dz) {}
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KOKKOS_INLINE_FUNCTION
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void operator() (const int& i) const {
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const int j = _list(_iswap,i);
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if (PBC_FLAG == 0) {
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_buf(i,0) = _x(j,0);
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_buf(i,1) = _x(j,1);
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_buf(i,2) = _x(j,2);
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_buf(i,3) = d_ubuf(_tag(j)).d;
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_buf(i,4) = d_ubuf(_type(j)).d;
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_buf(i,5) = d_ubuf(_mask(j)).d;
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_buf(i,6) = d_ubuf(_molecule(j)).d;
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} else {
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_buf(i,0) = _x(j,0) + _dx;
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_buf(i,1) = _x(j,1) + _dy;
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_buf(i,2) = _x(j,2) + _dz;
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_buf(i,3) = d_ubuf(_tag(j)).d;
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_buf(i,4) = d_ubuf(_type(j)).d;
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_buf(i,5) = d_ubuf(_mask(j)).d;
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_buf(i,6) = d_ubuf(_molecule(j)).d;
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}
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}
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};
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/* ---------------------------------------------------------------------- */
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int AtomVecBondKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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DAT::tdual_xfloat_2d buf,int iswap,
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int pbc_flag, int *pbc, ExecutionSpace space)
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{
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X_FLOAT dx,dy,dz;
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if (pbc_flag != 0) {
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if (domain->triclinic == 0) {
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dx = pbc[0]*domain->xprd;
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dy = pbc[1]*domain->yprd;
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dz = pbc[2]*domain->zprd;
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} else {
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dx = pbc[0];
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dy = pbc[1];
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dz = pbc[2];
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}
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if (space==Host) {
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AtomVecBondKokkos_PackBorder<LMPHostType,1> f(
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buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
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iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
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Kokkos::parallel_for(n,f);
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} else {
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AtomVecBondKokkos_PackBorder<LMPDeviceType,1> f(
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buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
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iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
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Kokkos::parallel_for(n,f);
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}
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} else {
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dx = dy = dz = 0;
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if (space==Host) {
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AtomVecBondKokkos_PackBorder<LMPHostType,0> f(
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buf.view<LMPHostType>(), k_sendlist.view<LMPHostType>(),
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iswap,h_x,h_tag,h_type,h_mask,h_molecule,dx,dy,dz);
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Kokkos::parallel_for(n,f);
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} else {
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AtomVecBondKokkos_PackBorder<LMPDeviceType,0> f(
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buf.view<LMPDeviceType>(), k_sendlist.view<LMPDeviceType>(),
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iswap,d_x,d_tag,d_type,d_mask,d_molecule,dx,dy,dz);
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Kokkos::parallel_for(n,f);
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}
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}
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return n*size_border;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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struct AtomVecBondKokkos_UnpackBorder {
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typedef DeviceType device_type;
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typedef ArrayTypes<DeviceType> AT;
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const typename AT::t_xfloat_2d_const _buf;
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typename AT::t_x_array _x;
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typename AT::t_tagint_1d _tag;
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typename AT::t_int_1d _type;
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typename AT::t_int_1d _mask;
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typename AT::t_tagint_1d _molecule;
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int _first;
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AtomVecBondKokkos_UnpackBorder(
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const typename AT::t_xfloat_2d_const &buf,
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typename AT::t_x_array &x,
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typename AT::t_tagint_1d &tag,
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typename AT::t_int_1d &type,
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typename AT::t_int_1d &mask,
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typename AT::t_tagint_1d &molecule,
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const int& first):
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_buf(buf),_x(x),_tag(tag),_type(type),_mask(mask),_molecule(molecule),
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_first(first) {
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};
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KOKKOS_INLINE_FUNCTION
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void operator() (const int& i) const {
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_x(i+_first,0) = _buf(i,0);
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_x(i+_first,1) = _buf(i,1);
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_x(i+_first,2) = _buf(i,2);
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_tag(i+_first) = (tagint) d_ubuf(_buf(i,3)).i;
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_type(i+_first) = (int) d_ubuf(_buf(i,4)).i;
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_mask(i+_first) = (int) d_ubuf(_buf(i,5)).i;
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_molecule(i+_first) = (tagint) d_ubuf(_buf(i,6)).i;
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}
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};
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/* ---------------------------------------------------------------------- */
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void AtomVecBondKokkos::unpack_border_kokkos(const int &n, const int &first,
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const DAT::tdual_xfloat_2d &buf,
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ExecutionSpace space) {
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atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
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while (first+n >= nmax) grow(0);
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atomKK->modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK);
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if (space==Host) {
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struct AtomVecBondKokkos_UnpackBorder<LMPHostType>
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f(buf.view<LMPHostType>(),h_x,h_tag,h_type,h_mask,h_molecule,first);
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Kokkos::parallel_for(n,f);
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} else {
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struct AtomVecBondKokkos_UnpackBorder<LMPDeviceType>
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f(buf.view<LMPDeviceType>(),d_x,d_tag,d_type,d_mask,d_molecule,first);
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Kokkos::parallel_for(n,f);
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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struct AtomVecBondKokkos_PackExchangeFunctor {
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typedef DeviceType device_type;
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typedef ArrayTypes<DeviceType> AT;
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typename AT::t_x_array_randomread _x;
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typename AT::t_v_array_randomread _v;
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typename AT::t_tagint_1d_randomread _tag;
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typename AT::t_int_1d_randomread _type;
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typename AT::t_int_1d_randomread _mask;
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typename AT::t_imageint_1d_randomread _image;
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typename AT::t_tagint_1d_randomread _molecule;
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typename AT::t_int_2d_randomread _nspecial;
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typename AT::t_tagint_2d_randomread _special;
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typename AT::t_int_1d_randomread _num_bond;
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typename AT::t_int_2d_randomread _bond_type;
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typename AT::t_tagint_2d_randomread _bond_atom;
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typename AT::t_x_array _xw;
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typename AT::t_v_array _vw;
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typename AT::t_tagint_1d _tagw;
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typename AT::t_int_1d _typew;
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typename AT::t_int_1d _maskw;
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typename AT::t_imageint_1d _imagew;
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typename AT::t_tagint_1d _moleculew;
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typename AT::t_int_2d _nspecialw;
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typename AT::t_tagint_2d _specialw;
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typename AT::t_int_1d _num_bondw;
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typename AT::t_int_2d _bond_typew;
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typename AT::t_tagint_2d _bond_atomw;
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typename AT::t_xfloat_2d_um _buf;
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typename AT::t_int_1d_const _sendlist;
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typename AT::t_int_1d_const _copylist;
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int _nlocal,_dim;
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X_FLOAT _lo,_hi;
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size_t elements;
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AtomVecBondKokkos_PackExchangeFunctor(
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const AtomKokkos* atom,
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const typename AT::tdual_xfloat_2d buf,
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typename AT::tdual_int_1d sendlist,
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typename AT::tdual_int_1d copylist,int nlocal, int dim,
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X_FLOAT lo, X_FLOAT hi):
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_x(atom->k_x.view<DeviceType>()),
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_v(atom->k_v.view<DeviceType>()),
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_tag(atom->k_tag.view<DeviceType>()),
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_type(atom->k_type.view<DeviceType>()),
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_mask(atom->k_mask.view<DeviceType>()),
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_image(atom->k_image.view<DeviceType>()),
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_molecule(atom->k_molecule.view<DeviceType>()),
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_nspecial(atom->k_nspecial.view<DeviceType>()),
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_special(atom->k_special.view<DeviceType>()),
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_num_bond(atom->k_num_bond.view<DeviceType>()),
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_bond_type(atom->k_bond_type.view<DeviceType>()),
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_bond_atom(atom->k_bond_atom.view<DeviceType>()),
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_xw(atom->k_x.view<DeviceType>()),
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_vw(atom->k_v.view<DeviceType>()),
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_tagw(atom->k_tag.view<DeviceType>()),
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_typew(atom->k_type.view<DeviceType>()),
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_maskw(atom->k_mask.view<DeviceType>()),
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_imagew(atom->k_image.view<DeviceType>()),
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_moleculew(atom->k_molecule.view<DeviceType>()),
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_nspecialw(atom->k_nspecial.view<DeviceType>()),
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_specialw(atom->k_special.view<DeviceType>()),
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_num_bondw(atom->k_num_bond.view<DeviceType>()),
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_bond_typew(atom->k_bond_type.view<DeviceType>()),
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_bond_atomw(atom->k_bond_atom.view<DeviceType>()),
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_sendlist(sendlist.template view<DeviceType>()),
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_copylist(copylist.template view<DeviceType>()),
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_nlocal(nlocal),_dim(dim),
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_lo(lo),_hi(hi) {
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// 3 comp of x, 3 comp of v, 1 tag, 1 type, 1 mask, 1 image, 1 molecule, 3 nspecial,
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// maxspecial special, 1 num_bond, bond_per_atom bond_type, bond_per_atom bond_atom,
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// 1 to store buffer length
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elements = 16+atom->maxspecial+atom->bond_per_atom+atom->bond_per_atom;
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const int maxsendlist = (buf.template view<DeviceType>().extent(0)*
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buf.template view<DeviceType>().extent(1))/elements;
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buffer_view<DeviceType>(_buf,buf,maxsendlist,elements);
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}
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KOKKOS_INLINE_FUNCTION
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void operator() (const int &mysend) const {
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int k;
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const int i = _sendlist(mysend);
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_buf(mysend,0) = elements;
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int m = 1;
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_buf(mysend,m++) = _x(i,0);
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_buf(mysend,m++) = _x(i,1);
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_buf(mysend,m++) = _x(i,2);
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_buf(mysend,m++) = _v(i,0);
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_buf(mysend,m++) = _v(i,1);
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_buf(mysend,m++) = _v(i,2);
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_buf(mysend,m++) = d_ubuf(_tag(i)).d;
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_buf(mysend,m++) = d_ubuf(_type(i)).d;
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_buf(mysend,m++) = d_ubuf(_mask(i)).d;
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_buf(mysend,m++) = d_ubuf(_image(i)).d;
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_buf(mysend,m++) = d_ubuf(_molecule(i)).d;
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_buf(mysend,m++) = d_ubuf(_num_bond(i)).d;
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for (k = 0; k < _num_bond(i); k++) {
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_buf(mysend,m++) = d_ubuf(_bond_type(i,k)).d;
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_buf(mysend,m++) = d_ubuf(_bond_atom(i,k)).d;
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}
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_buf(mysend,m++) = d_ubuf(_nspecial(i,0)).d;
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_buf(mysend,m++) = d_ubuf(_nspecial(i,1)).d;
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_buf(mysend,m++) = d_ubuf(_nspecial(i,2)).d;
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for (k = 0; k < _nspecial(i,2); k++)
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_buf(mysend,m++) = d_ubuf(_special(i,k)).d;
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const int j = _copylist(mysend);
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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>().extent(0)*
|
|
k_buf.view<LMPHostType>().extent(1))/elements) {
|
|
int newsize = nsend*elements/k_buf.view<LMPHostType>().extent(1)+1;
|
|
k_buf.resize(newsize,k_buf.view<LMPHostType>().extent(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);
|
|
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);
|
|
return nsend*elements;
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
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>().extent(0)*
|
|
buf.template view<DeviceType>().extent(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) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
|
|
_type(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
_mask(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
_image(i) = (imageint) d_ubuf(_buf(myrecv,m++)).i;
|
|
|
|
_molecule(i) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
|
|
_num_bond(i) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
int k;
|
|
for (k = 0; k < _num_bond(i); k++) {
|
|
_bond_type(i,k) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
_bond_atom(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
|
|
}
|
|
_nspecial(i,0) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
_nspecial(i,1) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
_nspecial(i,2) = (int) d_ubuf(_buf(myrecv,m++)).i;
|
|
for (k = 0; k < _nspecial(i,2); k++)
|
|
_special(i,k) = (tagint) d_ubuf(_buf(myrecv,m++)).i;
|
|
}
|
|
}
|
|
};
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
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;
|
|
|
|
while (nlocal + nrecv/elements >= nmax) grow(0);
|
|
|
|
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);
|
|
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);
|
|
k_count.modify<LMPDeviceType>();
|
|
k_count.sync<LMPHostType>();
|
|
|
|
return k_count.h_view(0);
|
|
}
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
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>();
|
|
}
|
|
}
|
|
}
|