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lammps/src/KOKKOS/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 Device>
class NeighborKokkosExecute
{
typedef ArrayTypes<Device> AT;
public:
NeighListKokkos<Device> neigh_list;
const typename AT::t_xfloat_2d_randomread cutneighsq;
const typename AT::t_int_1d bincount;
const typename AT::t_int_1d_const c_bincount;
typename AT::t_int_2d bins;
typename AT::t_int_2d_const c_bins;
const typename AT::t_x_array_randomread x;
const typename AT::t_int_1d_const type,mask,molecule;
const typename AT::t_tagint_1d_const tag;
const typename AT::t_tagint_2d_const special;
const typename AT::t_int_2d_const nspecial;
const int molecular;
int moltemplate;
int special_flag[4];
const int nbinx,nbiny,nbinz;
const int mbinx,mbiny,mbinz;
const int mbinxlo,mbinylo,mbinzlo;
const X_FLOAT bininvx,bininvy,bininvz;
X_FLOAT bboxhi[3],bboxlo[3];
const int nlocal;
const int exclude;
const int nex_type;
const int maxex_type;
const typename AT::t_int_1d_const ex1_type,ex2_type;
const typename AT::t_int_2d_const ex_type;
const int nex_group;
const int maxex_group;
const typename AT::t_int_1d_const ex1_group,ex2_group;
const typename AT::t_int_1d_const ex1_bit,ex2_bit;
const int nex_mol;
const int maxex_mol;
const typename AT::t_int_1d_const ex_mol_group;
const typename AT::t_int_1d_const ex_mol_bit;
typename AT::t_int_scalar resize;
typename AT::t_int_scalar new_maxneighs;
typename ArrayTypes<LMPHostType>::t_int_scalar h_resize;
typename ArrayTypes<LMPHostType>::t_int_scalar h_new_maxneighs;
const int xperiodic, yperiodic, zperiodic;
const int xprd_half, yprd_half, zprd_half;
NeighborKokkosExecute(
const NeighListKokkos<Device> &_neigh_list,
const typename AT::t_xfloat_2d_randomread &_cutneighsq,
const typename AT::t_int_1d &_bincount,
const typename AT::t_int_2d &_bins,
const int _nlocal,
const typename AT::t_x_array_randomread &_x,
const typename AT::t_int_1d_const &_type,
const typename AT::t_int_1d_const &_mask,
const typename AT::t_int_1d_const &_molecule,
const typename AT::t_tagint_1d_const &_tag,
const typename AT::t_tagint_2d_const &_special,
const typename AT::t_int_2d_const &_nspecial,
const int &_molecular,
const int & _nbinx,const int & _nbiny,const int & _nbinz,
const int & _mbinx,const int & _mbiny,const int & _mbinz,
const int & _mbinxlo,const int & _mbinylo,const int & _mbinzlo,
const X_FLOAT &_bininvx,const X_FLOAT &_bininvy,const X_FLOAT &_bininvz,
const int & _exclude,const int & _nex_type,const int & _maxex_type,
const typename AT::t_int_1d_const & _ex1_type,
const typename AT::t_int_1d_const & _ex2_type,
const typename AT::t_int_2d_const & _ex_type,
const int & _nex_group,const int & _maxex_group,
const typename AT::t_int_1d_const & _ex1_group,
const typename AT::t_int_1d_const & _ex2_group,
const typename AT::t_int_1d_const & _ex1_bit,
const typename AT::t_int_1d_const & _ex2_bit,
const int & _nex_mol,const int & _maxex_mol,
const typename AT::t_int_1d_const & _ex_mol_group,
const typename AT::t_int_1d_const & _ex_mol_bit,
const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo,
const int & _xperiodic, const int & _yperiodic, const int & _zperiodic,
const int & _xprd_half, const int & _yprd_half, const int & _zprd_half):
neigh_list(_neigh_list), cutneighsq(_cutneighsq),
bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins),
nlocal(_nlocal),
x(_x),type(_type),mask(_mask),molecule(_molecule),
tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular),
nbinx(_nbinx),nbiny(_nbiny),nbinz(_nbinz),
mbinx(_mbinx),mbiny(_mbiny),mbinz(_mbinz),
mbinxlo(_mbinxlo),mbinylo(_mbinylo),mbinzlo(_mbinzlo),
bininvx(_bininvx),bininvy(_bininvy),bininvz(_bininvz),
exclude(_exclude),nex_type(_nex_type),maxex_type(_maxex_type),
ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type),
nex_group(_nex_group),maxex_group(_maxex_group),
ex1_group(_ex1_group),ex2_group(_ex2_group),
ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol),maxex_mol(_maxex_mol),
ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit),
xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic),
xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half){
if (molecular == 2) moltemplate = 1;
else moltemplate = 0;
bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2];
bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2];
resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize");
#ifndef KOKKOS_USE_CUDA_UVM
h_resize = Kokkos::create_mirror_view(resize);
#else
h_resize = resize;
#endif
h_resize() = 1;
new_maxneighs = typename AT::
t_int_scalar("NeighborKokkosFunctor::new_maxneighs");
#ifndef KOKKOS_USE_CUDA_UVM
h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs);
#else
h_new_maxneighs = new_maxneighs;
#endif
h_new_maxneighs() = neigh_list.maxneighs;
};
~NeighborKokkosExecute() {neigh_list.clean_copy();};
template<int HalfNeigh, int GhostNewton>
KOKKOS_FUNCTION
void build_Item(const int &i) const;
KOKKOS_FUNCTION
void build_Item_Full_Ghost(const int &i) const;
template<int ClusterSize>
KOKKOS_FUNCTION
void build_cluster_Item(const int &i) const;
#ifdef KOKKOS_HAVE_CUDA
template<int HalfNeigh, int GhostNewton>
__device__ inline
void build_ItemCuda(typename Kokkos::TeamPolicy<Device>::member_type dev) const;
#endif
KOKKOS_INLINE_FUNCTION
void binatomsItem(const int &i) const;
KOKKOS_INLINE_FUNCTION
int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const
{
int ix,iy,iz;
if (x >= bboxhi[0])
ix = static_cast<int> ((x-bboxhi[0])*bininvx) + nbinx;
else if (x >= bboxlo[0]) {
ix = static_cast<int> ((x-bboxlo[0])*bininvx);
ix = MIN(ix,nbinx-1);
} else
ix = static_cast<int> ((x-bboxlo[0])*bininvx) - 1;
if (y >= bboxhi[1])
iy = static_cast<int> ((y-bboxhi[1])*bininvy) + nbiny;
else if (y >= bboxlo[1]) {
iy = static_cast<int> ((y-bboxlo[1])*bininvy);
iy = MIN(iy,nbiny-1);
} else
iy = static_cast<int> ((y-bboxlo[1])*bininvy) - 1;
if (z >= bboxhi[2])
iz = static_cast<int> ((z-bboxhi[2])*bininvz) + nbinz;
else if (z >= bboxlo[2]) {
iz = static_cast<int> ((z-bboxlo[2])*bininvz);
iz = MIN(iz,nbinz-1);
} else
iz = static_cast<int> ((z-bboxlo[2])*bininvz) - 1;
return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
}
KOKKOS_INLINE_FUNCTION
int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const
{
int ix,iy,iz;
if (x >= bboxhi[0])
ix = static_cast<int> ((x-bboxhi[0])*bininvx) + nbinx;
else if (x >= bboxlo[0]) {
ix = static_cast<int> ((x-bboxlo[0])*bininvx);
ix = MIN(ix,nbinx-1);
} else
ix = static_cast<int> ((x-bboxlo[0])*bininvx) - 1;
if (y >= bboxhi[1])
iy = static_cast<int> ((y-bboxhi[1])*bininvy) + nbiny;
else if (y >= bboxlo[1]) {
iy = static_cast<int> ((y-bboxlo[1])*bininvy);
iy = MIN(iy,nbiny-1);
} else
iy = static_cast<int> ((y-bboxlo[1])*bininvy) - 1;
if (z >= bboxhi[2])
iz = static_cast<int> ((z-bboxhi[2])*bininvz) + nbinz;
else if (z >= bboxlo[2]) {
iz = static_cast<int> ((z-bboxlo[2])*bininvz);
iz = MIN(iz,nbinz-1);
} else
iz = static_cast<int> ((z-bboxlo[2])*bininvz) - 1;
i[0] = ix - mbinxlo;
i[1] = iy - mbinylo;
i[2] = iz - mbinzlo;
return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
}
KOKKOS_INLINE_FUNCTION
int exclusion(const int &i,const int &j, const int &itype,const int &jtype) const;
KOKKOS_INLINE_FUNCTION
int find_special(const int &i, const int &j) const;
KOKKOS_INLINE_FUNCTION
int minimum_image_check(double dx, double dy, double dz) const {
if (xperiodic && fabs(dx) > xprd_half) return 1;
if (yperiodic && fabs(dy) > yprd_half) return 1;
if (zperiodic && fabs(dz) > zprd_half) return 1;
return 0;
}
};
template<class Device>
struct NeighborKokkosBinAtomsFunctor {
typedef Device device_type;
const NeighborKokkosExecute<Device> c;
NeighborKokkosBinAtomsFunctor(const NeighborKokkosExecute<Device> &_c):
c(_c) {};
~NeighborKokkosBinAtomsFunctor() {}
KOKKOS_INLINE_FUNCTION
void operator() (const int & i) const {
c.binatomsItem(i);
}
};
template<class Device,int HALF_NEIGH,int GHOST_NEWTON>
struct NeighborKokkosBuildFunctor {
typedef Device device_type;
const NeighborKokkosExecute<Device> c;
const size_t sharedsize;
NeighborKokkosBuildFunctor(const NeighborKokkosExecute<Device> &_c,
const size_t _sharedsize):c(_c),
sharedsize(_sharedsize) {};
KOKKOS_INLINE_FUNCTION
void operator() (const int & i) const {
c.template build_Item<HALF_NEIGH,GHOST_NEWTON>(i);
}
#ifdef KOKKOS_HAVE_CUDA
KOKKOS_INLINE_FUNCTION
void operator() (typename Kokkos::TeamPolicy<Device>::member_type dev) const {
c.template build_ItemCuda<HALF_NEIGH,GHOST_NEWTON>(dev);
}
size_t shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
#endif
};
template<class Device>
struct NeighborKokkosBuildFunctorFullGhost {
typedef Device device_type;
const NeighborKokkosExecute<Device> c;
const size_t sharedsize;
NeighborKokkosBuildFunctorFullGhost(const NeighborKokkosExecute<Device> &_c,
const size_t _sharedsize):c(_c),
sharedsize(_sharedsize) {};
KOKKOS_INLINE_FUNCTION
void operator() (const int & i) const {
c.build_Item_Full_Ghost(i);
}
};
template<class Device,int ClusterSize>
struct NeighborClusterKokkosBuildFunctor {
typedef Device device_type;
const NeighborKokkosExecute<Device> c;
const size_t sharedsize;
NeighborClusterKokkosBuildFunctor(const NeighborKokkosExecute<Device> &_c,
const size_t _sharedsize):c(_c),
sharedsize(_sharedsize) {};
KOKKOS_INLINE_FUNCTION
void operator() (const int & i) const {
c.template build_cluster_Item<ClusterSize>(i);
}
};
template<class DeviceType>
struct TagNeighborCheckDistance{};
template<class DeviceType>
struct TagNeighborXhold{};
class NeighborKokkos : public Neighbor {
public:
typedef int value_type;
int nlist_host; // pairwise neighbor lists on Host
NeighListKokkos<LMPHostType> **lists_host;
int nlist_device; // pairwise neighbor lists on Device
NeighListKokkos<LMPDeviceType> **lists_device;
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;
NeighborKokkos(class LAMMPS *);
~NeighborKokkos();
void init();
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;
private:
int atoms_per_bin;
DAT::tdual_xfloat_2d k_cutneighsq;
DAT::tdual_int_1d k_bincount;
DAT::tdual_int_2d k_bins;
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_x_array x;
DAT::tdual_x_array xhold;
X_FLOAT deltasq;
int device_flag;
void init_cutneighsq_kokkos(int);
int init_lists_kokkos();
void init_list_flags1_kokkos(int);
void init_list_flags2_kokkos(int);
void init_list_grow_kokkos(int);
void init_ex_type_kokkos(int);
void init_ex_bit_kokkos();
void init_ex_mol_bit_kokkos();
void choose_build(int, NeighRequest *);
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 init_topology_kokkos();
void build_topology_kokkos();
typedef void (NeighborKokkos::*PairPtrHost)
(class NeighListKokkos<LMPHostType> *);
PairPtrHost *pair_build_host;
typedef void (NeighborKokkos::*PairPtrDevice)
(class NeighListKokkos<LMPDeviceType> *);
PairPtrDevice *pair_build_device;
template<class DeviceType,int HALF_NEIGH, int GHOST>
void full_bin_kokkos(NeighListKokkos<DeviceType> *list);
template<class DeviceType>
void full_bin_cluster_kokkos(NeighListKokkos<DeviceType> *list);
typedef void (NeighborKokkos::*StencilPtrHost)
(class NeighListKokkos<LMPHostType> *, int, int, int);
StencilPtrHost *stencil_create_host;
typedef void (NeighborKokkos::*StencilPtrDevice)
(class NeighListKokkos<LMPDeviceType> *, int, int, int);
StencilPtrDevice *stencil_create_device;
};
}
#endif
/* ERROR/WARNING messages:
E: Cannot (yet) request ghost atoms with Kokkos half neighbor list
This feature is not yet supported.
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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