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atom_kokkos.h
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Thu, May 23, 13:52

atom_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.
------------------------------------------------------------------------- */
#include "atom.h"
#include "kokkos_type.h"
#ifndef LMP_ATOM_KOKKOS_H
#define LMP_ATOM_KOKKOS_H
namespace LAMMPS_NS {
class AtomKokkos : public Atom {
public:
DAT::tdual_tagint_1d k_tag;
DAT::tdual_int_1d k_type, k_mask;
DAT::tdual_imageint_1d k_image;
DAT::tdual_x_array k_x;
DAT::tdual_v_array k_v;
DAT::tdual_f_array k_f;
DAT::tdual_float_1d k_mass;
DAT::tdual_float_1d k_q;
DAT::tdual_float_1d k_radius;
DAT::tdual_float_1d k_rmass;
DAT::tdual_v_array k_omega;
DAT::tdual_v_array k_angmom;
DAT::tdual_f_array k_torque;
DAT::tdual_tagint_1d k_molecule;
DAT::tdual_int_2d k_nspecial;
DAT::tdual_tagint_2d k_special;
DAT::tdual_int_1d k_num_bond;
DAT::tdual_int_2d k_bond_type;
DAT::tdual_tagint_2d k_bond_atom;
DAT::tdual_int_1d k_num_angle;
DAT::tdual_int_2d k_angle_type;
DAT::tdual_tagint_2d k_angle_atom1, k_angle_atom2, k_angle_atom3;
DAT::tdual_int_1d k_num_dihedral;
DAT::tdual_int_2d k_dihedral_type;
DAT::tdual_tagint_2d k_dihedral_atom1, k_dihedral_atom2, k_dihedral_atom3, k_dihedral_atom4;
DAT::tdual_int_1d k_num_improper;
DAT::tdual_int_2d k_improper_type;
DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4;
DAT::tdual_float_2d k_dvector;
// USER-DPD package
DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew,
k_rho,k_dpdTheta,k_duChem;
AtomKokkos(class LAMMPS *);
~AtomKokkos();
virtual void allocate_type_arrays();
void sync(const ExecutionSpace space, unsigned int mask);
void modified(const ExecutionSpace space, unsigned int mask);
void sync_overlapping_device(const ExecutionSpace space, unsigned int mask);
virtual void sort();
virtual void grow(unsigned int mask);
int add_custom(const char *, int);
void remove_custom(int, int);
virtual void deallocate_topology();
void sync_modify(ExecutionSpace, unsigned int, unsigned int);
private:
class AtomVec *new_avec(const char *, int, int &);
};
template<class ViewType, class IndexView>
class SortFunctor {
typedef typename ViewType::device_type device_type;
ViewType source;
Kokkos::View<typename ViewType::non_const_data_type,typename ViewType::array_type,device_type> dest;
IndexView index;
SortFunctor(ViewType src, typename Kokkos::Impl::enable_if<ViewType::dynamic_rank==1,IndexView>::type ind):source(src),index(ind){
dest = Kokkos::View<typename ViewType::non_const_data_type,typename ViewType::array_type,device_type>("",src.dimension_0());
}
SortFunctor(ViewType src, typename Kokkos::Impl::enable_if<ViewType::dynamic_rank==2,IndexView>::type ind):source(src),index(ind){
dest = Kokkos::View<typename ViewType::non_const_data_type,typename ViewType::array_type,device_type>("",src.dimension_0(),src.dimension_1());
}
SortFunctor(ViewType src, typename Kokkos::Impl::enable_if<ViewType::dynamic_rank==3,IndexView>::type ind):source(src),index(ind){
dest = Kokkos::View<typename ViewType::non_const_data_type,typename ViewType::array_type,device_type>("",src.dimension_0(),src.dimension_1(),src.dimension_2());
}
SortFunctor(ViewType src, typename Kokkos::Impl::enable_if<ViewType::dynamic_rank==4,IndexView>::type ind):source(src),index(ind){
dest = Kokkos::View<typename ViewType::non_const_data_type,typename ViewType::array_type,device_type>("",src.dimension_0(),src.dimension_1(),src.dimension_2(),src.dimension_3());
}
KOKKOS_INLINE_FUNCTION
void operator()(const typename Kokkos::Impl::enable_if<ViewType::rank==1, int>::type& i) {
dest(i) = source(index(i));
}
void operator()(const typename Kokkos::Impl::enable_if<ViewType::rank==2, int>::type& i) {
for(int j=0;j<source.dimension_1();j++)
dest(i,j) = source(index(i),j);
}
void operator()(const typename Kokkos::Impl::enable_if<ViewType::rank==3, int>::type& i) {
for(int j=0;j<source.dimension_1();j++)
for(int k=0;k<source.dimension_2();k++)
dest(i,j,k) = source(index(i),j,k);
}
void operator()(const typename Kokkos::Impl::enable_if<ViewType::rank==4, int>::type& i) {
for(int j=0;j<source.dimension_1();j++)
for(int k=0;k<source.dimension_2();k++)
for(int l=0;l<source.dimension_3();l++)
dest(i,j,k,l) = source(index(i),j,k,l);
}
};
}
#endif
/* ERROR/WARNING messages:
E: KOKKOS package requires a kokkos enabled atom_style
Self-explanatory.
*/

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