110 lines
2.9 KiB
C++
110 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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#ifndef LMP_NEIGHBOR_KOKKOS_H
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#define LMP_NEIGHBOR_KOKKOS_H
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#include "neighbor.h"
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#include "neigh_list_kokkos.h"
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#include "neigh_bond_kokkos.h"
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#include "kokkos_type.h"
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#include <cmath>
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namespace LAMMPS_NS {
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template<class DeviceType>
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struct TagNeighborCheckDistance{};
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template<class DeviceType>
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struct TagNeighborXhold{};
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class NeighborKokkos : public Neighbor {
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public:
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typedef int value_type;
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NeighborKokkos(class LAMMPS *);
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~NeighborKokkos();
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void init();
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void init_topology();
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void build_topology();
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void operator()(TagNeighborCheckDistance<DeviceType>, const int&, int&) const;
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void operator()(TagNeighborXhold<DeviceType>, const int&) const;
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DAT::tdual_xfloat_2d k_cutneighsq;
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DAT::tdual_int_1d k_ex1_type,k_ex2_type;
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DAT::tdual_int_2d k_ex_type;
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DAT::tdual_int_1d k_ex1_group,k_ex2_group;
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DAT::tdual_int_1d k_ex1_bit,k_ex2_bit;
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DAT::tdual_int_1d k_ex_mol_group;
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DAT::tdual_int_1d k_ex_mol_bit;
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DAT::tdual_int_1d k_ex_mol_intra;
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NeighBondKokkos<LMPHostType> neighbond_host;
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NeighBondKokkos<LMPDeviceType> neighbond_device;
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DAT::tdual_int_2d k_bondlist;
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DAT::tdual_int_2d k_anglelist;
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DAT::tdual_int_2d k_dihedrallist;
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DAT::tdual_int_2d k_improperlist;
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private:
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DAT::tdual_x_array x;
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DAT::tdual_x_array xhold;
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X_FLOAT deltasq;
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int device_flag;
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void init_cutneighsq_kokkos(int);
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void create_kokkos_list(int);
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void init_ex_type_kokkos(int);
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void init_ex_bit_kokkos();
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void init_ex_mol_bit_kokkos();
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void grow_ex_mol_intra_kokkos();
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virtual int check_distance();
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template<class DeviceType> int check_distance_kokkos();
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virtual void build(int);
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template<class DeviceType> void build_kokkos(int);
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void setup_bins_kokkos(int);
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void modify_ex_type_grow_kokkos();
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void modify_ex_group_grow_kokkos();
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void modify_mol_group_grow_kokkos();
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void modify_mol_intra_grow_kokkos();
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void set_binsize_kokkos();
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};
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}
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#endif
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/* ERROR/WARNING messages:
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E: KOKKOS package only supports 'bin' neighbor lists
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Self-explanatory.
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E: Too many local+ghost atoms for neighbor list
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The number of nlocal + nghost atoms on a processor
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is limited by the size of a 32-bit integer with 2 bits
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removed for masking 1-2, 1-3, 1-4 neighbors.
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*/
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