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neighbor_kokkos.h
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Tue, May 28, 08:47

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

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