105 lines
3.4 KiB
C++
105 lines
3.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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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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#ifdef ATOM_CLASS
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// clang-format off
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AtomStyle(angle/kk,AtomVecAngleKokkos);
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AtomStyle(angle/kk/device,AtomVecAngleKokkos);
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AtomStyle(angle/kk/host,AtomVecAngleKokkos);
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// clang-format on
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#else
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// clang-format off
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#ifndef LMP_ATOM_VEC_ANGLE_KOKKOS_H
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#define LMP_ATOM_VEC_ANGLE_KOKKOS_H
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#include "atom_vec_kokkos.h"
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#include "atom_vec_angle.h"
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namespace LAMMPS_NS {
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class AtomVecAngleKokkos : public AtomVecKokkos, public AtomVecAngle {
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public:
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AtomVecAngleKokkos(class LAMMPS *);
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void grow(int) override;
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void grow_pointers() override;
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void sort_kokkos(Kokkos::BinSort<KeyViewType, BinOp> &Sorter) override;
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int pack_border_kokkos(int n, DAT::tdual_int_1d k_sendlist,
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DAT::tdual_xfloat_2d buf,
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int pbc_flag, int *pbc, ExecutionSpace space) override;
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void unpack_border_kokkos(const int &n, const int &nfirst,
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const DAT::tdual_xfloat_2d &buf,
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ExecutionSpace space) override;
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int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
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DAT::tdual_int_1d k_sendlist,
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DAT::tdual_int_1d k_copylist,
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ExecutionSpace space) override;
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int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
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int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
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ExecutionSpace space,
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DAT::tdual_int_1d &k_indices) override;
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void sync(ExecutionSpace space, unsigned int mask) override;
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void modified(ExecutionSpace space, unsigned int mask) override;
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void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
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protected:
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tagint *molecule;
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tagint **special;
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tagint **bond_atom;
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tagint **angle_atom1,**angle_atom2,**angle_atom3;
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DAT::t_tagint_1d d_tag;
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DAT::t_int_1d d_type, d_mask;
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HAT::t_tagint_1d h_tag;
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HAT::t_int_1d h_type, h_mask;
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DAT::t_imageint_1d d_image;
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HAT::t_imageint_1d h_image;
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DAT::t_x_array d_x;
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DAT::t_v_array d_v;
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DAT::t_f_array d_f;
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HAT::t_x_array h_x;
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HAT::t_v_array h_v;
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HAT::t_f_array h_f;
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DAT::t_tagint_1d d_molecule;
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DAT::t_int_2d d_nspecial;
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DAT::t_tagint_2d d_special;
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DAT::t_int_1d d_num_bond;
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DAT::t_int_2d d_bond_type;
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DAT::t_tagint_2d d_bond_atom;
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HAT::t_tagint_1d h_molecule;
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HAT::t_int_2d h_nspecial;
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HAT::t_tagint_2d h_special;
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HAT::t_int_1d h_num_bond;
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HAT::t_int_2d h_bond_type;
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HAT::t_tagint_2d h_bond_atom;
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DAT::t_int_1d d_num_angle;
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DAT::t_int_2d d_angle_type;
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DAT::t_tagint_2d d_angle_atom1,d_angle_atom2,d_angle_atom3;
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HAT::t_int_1d h_num_angle;
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HAT::t_int_2d h_angle_type;
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HAT::t_tagint_2d h_angle_atom1,h_angle_atom2,h_angle_atom3;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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