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rLAMMPS lammps
npair_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.
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
typedef NPairKokkos<LMPHostType,0,0,0> NPairKokkosFullBinHost;
NPairStyle(full/bin/kk/host,
NPairKokkosFullBinHost,
NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
typedef NPairKokkos<LMPDeviceType,0,0,0> NPairKokkosFullBinDevice;
NPairStyle(full/bin/kk/device,
NPairKokkosFullBinDevice,
NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
typedef NPairKokkos<LMPHostType,0,1,0> NPairKokkosFullBinGhostHost;
NPairStyle(full/bin/ghost/kk/host,
NPairKokkosFullBinGhostHost,
NP_FULL | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI)
typedef NPairKokkos<LMPDeviceType,0,1,0> NPairKokkosFullBinGhostDevice;
NPairStyle(full/bin/ghost/kk/device,
NPairKokkosFullBinGhostDevice,
NP_FULL | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI)
typedef NPairKokkos<LMPHostType,1,0,0> NPairKokkosHalfBinHost;
NPairStyle(half/bin/kk/host,
NPairKokkosHalfBinHost,
NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_ORTHO)
typedef NPairKokkos<LMPDeviceType,1,0,0> NPairKokkosHalfBinDevice;
NPairStyle(half/bin/kk/device,
NPairKokkosHalfBinDevice,
NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_ORTHO)
typedef NPairKokkos<LMPHostType,1,0,1> NPairKokkosHalfBinHostTri;
NPairStyle(half/bin/kk/host,
NPairKokkosHalfBinHostTri,
NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_TRI)
typedef NPairKokkos<LMPDeviceType,1,0,1> NPairKokkosHalfBinDeviceTri;
NPairStyle(half/bin/kk/device,
NPairKokkosHalfBinDeviceTri,
NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_TRI)
typedef NPairKokkos<LMPHostType,1,1,0> NPairKokkosHalfBinGhostHost;
NPairStyle(half/bin/ghost/kk/host,
NPairKokkosHalfBinGhostHost,
NP_HALF | NP_BIN | NP_KOKKOS_HOST | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI)
typedef NPairKokkos<LMPDeviceType,1,1,0> NPairKokkosHalfBinGhostDevice;
NPairStyle(half/bin/ghost/kk/device,
NPairKokkosHalfBinGhostDevice,
NP_HALF | NP_BIN | NP_KOKKOS_DEVICE | NP_NEWTON | NP_NEWTOFF | NP_GHOST | NP_ORTHO | NP_TRI)
#else
#ifndef LMP_NPAIR_KOKKOS_H
#define LMP_NPAIR_KOKKOS_H
#include "npair.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<class DeviceType, int HALF_NEIGH, int GHOST, int TRI>
class NPairKokkos : public NPair {
public:
NPairKokkos(class LAMMPS *);
~NPairKokkos() {}
void copy_neighbor_info();
void copy_bin_info();
void copy_stencil_info();
void build(class NeighList *);
private:
int newton_pair;
// data from Neighbor class
DAT::tdual_xfloat_2d k_cutneighsq;
// exclusion data from Neighbor class
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;
// data from NBin class
int atoms_per_bin;
DAT::tdual_int_1d k_bincount;
DAT::tdual_int_2d k_bins;
// data from NStencil class
int nstencil;
DAT::tdual_int_1d k_stencil; // # of J neighs for each I
DAT::tdual_int_1d_3 k_stencilxyz;
};
template<class DeviceType>
class NeighborKokkosExecute
{
typedef ArrayTypes<DeviceType> AT;
public:
NeighListKokkos<DeviceType> neigh_list;
// data from Neighbor class
const typename AT::t_xfloat_2d_randomread cutneighsq;
// exclusion data from Neighbor class
const int exclude;
const int nex_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 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 typename AT::t_int_1d_const ex_mol_group;
const typename AT::t_int_1d_const ex_mol_bit;
// data from NBin class
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;
// data from NStencil class
int nstencil;
typename AT::t_int_1d d_stencil; // # of J neighs for each I
typename AT::t_int_1d_3 d_stencilxyz;
// data from Atom class
const typename AT::t_x_array_randomread x;
const typename AT::t_int_1d_const type,mask;
const typename AT::t_tagint_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;
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;
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<DeviceType> &_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 _nstencil,
const typename AT::t_int_1d &_d_stencil,
const typename AT::t_int_1d_3 &_d_stencilxyz,
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_tagint_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 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 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 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),
nstencil(_nstencil),d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),
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),
ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type),
nex_group(_nex_group),
ex1_group(_ex1_group),ex2_group(_ex2_group),
ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_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 Newton, int Tri>
KOKKOS_FUNCTION
void build_Item(const int &i) const;
template<int HalfNeigh>
KOKKOS_FUNCTION
void build_Item_Ghost(const int &i) const;
#ifdef KOKKOS_HAVE_CUDA
template<int HalfNeigh, int Newton, int Tri>
__device__ inline
void build_ItemCuda(typename Kokkos::TeamPolicy<DeviceType>::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 DeviceType, int HALF_NEIGH, int GHOST_NEWTON, int TRI>
struct NPairKokkosBuildFunctor {
typedef DeviceType device_type;
const NeighborKokkosExecute<DeviceType> c;
const size_t sharedsize;
NPairKokkosBuildFunctor(const NeighborKokkosExecute<DeviceType> &_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,TRI>(i);
}
#ifdef KOKKOS_HAVE_CUDA
__device__ inline
void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
c.template build_ItemCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
}
size_t shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
#endif
};
template<int HALF_NEIGH, int GHOST_NEWTON, int TRI>
struct NPairKokkosBuildFunctor<LMPHostType,HALF_NEIGH,GHOST_NEWTON,TRI> {
typedef LMPHostType device_type;
const NeighborKokkosExecute<LMPHostType> c;
const size_t sharedsize;
NPairKokkosBuildFunctor(const NeighborKokkosExecute<LMPHostType> &_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,TRI>(i);
}
void operator() (typename Kokkos::TeamPolicy<LMPHostType>::member_type dev) const {}
};
template<class DeviceType,int HALF_NEIGH>
struct NPairKokkosBuildFunctorGhost {
typedef DeviceType device_type;
const NeighborKokkosExecute<DeviceType> c;
const size_t sharedsize;
NPairKokkosBuildFunctorGhost(const NeighborKokkosExecute<DeviceType> &_c,
const size_t _sharedsize):c(_c),
sharedsize(_sharedsize) {};
KOKKOS_INLINE_FUNCTION
void operator() (const int & i) const {
c.template build_Item_Ghost<HALF_NEIGH>(i);
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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