179 lines
5.2 KiB
C++
179 lines
5.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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#ifdef ATOM_CLASS
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// clang-format off
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AtomStyle(full/kk,AtomVecFullKokkos);
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AtomStyle(full/kk/device,AtomVecFullKokkos);
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AtomStyle(full/kk/host,AtomVecFullKokkos);
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// clang-format on
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#else
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// clang-format off
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#ifndef LMP_ATOM_VEC_FULL_KOKKOS_H
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#define LMP_ATOM_VEC_FULL_KOKKOS_H
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#include "atom_vec_kokkos.h"
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namespace LAMMPS_NS {
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class AtomVecFullKokkos : public AtomVecKokkos {
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public:
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AtomVecFullKokkos(class LAMMPS *);
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virtual ~AtomVecFullKokkos() {}
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void grow(int);
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void copy(int, int, int);
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int pack_border(int, int *, double *, int, int *);
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int pack_border_vel(int, int *, double *, int, int *);
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int pack_border_hybrid(int, int *, double *);
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void unpack_border(int, int, double *);
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void unpack_border_vel(int, int, double *);
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int unpack_border_hybrid(int, int, double *);
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int pack_exchange(int, double *);
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int unpack_exchange(double *);
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int size_restart();
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int pack_restart(int, double *);
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int unpack_restart(double *);
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void create_atom(int, double *);
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void data_atom(double *, tagint, char **);
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int data_atom_hybrid(int, char **);
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void pack_data(double **);
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int pack_data_hybrid(int, double *);
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void write_data(FILE *, int, double **);
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int write_data_hybrid(FILE *, double *);
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double memory_usage();
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void grow_pointers();
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int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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DAT::tdual_xfloat_2d buf,int iswap,
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int pbc_flag, int *pbc, ExecutionSpace space);
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void unpack_border_kokkos(const int &n, const int &nfirst,
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const DAT::tdual_xfloat_2d &buf,
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ExecutionSpace space);
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int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
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DAT::tdual_int_1d k_sendlist,
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DAT::tdual_int_1d k_copylist,
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ExecutionSpace space, int dim,
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X_FLOAT lo, X_FLOAT hi);
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int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
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int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
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ExecutionSpace space);
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void sync(ExecutionSpace space, unsigned int mask);
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void modified(ExecutionSpace space, unsigned int mask);
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void sync_overlapping_device(ExecutionSpace space, unsigned int mask);
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protected:
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tagint *tag;
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int *type,*mask;
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imageint *image;
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double **x,**v,**f;
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double *q;
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tagint *molecule;
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int **nspecial;
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tagint **special;
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int *num_bond;
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int **bond_type;
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tagint **bond_atom;
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int *num_angle;
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int **angle_type;
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tagint **angle_atom1,**angle_atom2,**angle_atom3;
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int *num_dihedral;
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int **dihedral_type;
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tagint **dihedral_atom1,**dihedral_atom2,**dihedral_atom3,**dihedral_atom4;
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int *num_improper;
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int **improper_type;
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tagint **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4;
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DAT::t_tagint_1d d_tag;
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DAT::t_int_1d d_type, d_mask;
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HAT::t_tagint_1d h_tag;
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HAT::t_int_1d h_type, h_mask;
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DAT::t_imageint_1d d_image;
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HAT::t_imageint_1d h_image;
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DAT::t_x_array d_x;
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DAT::t_v_array d_v;
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DAT::t_f_array d_f;
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DAT::t_float_1d d_q;
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HAT::t_float_1d h_q;
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DAT::t_tagint_1d d_molecule;
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DAT::t_int_2d d_nspecial;
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DAT::t_tagint_2d d_special;
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DAT::t_int_1d d_num_bond;
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DAT::t_int_2d d_bond_type;
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DAT::t_tagint_2d d_bond_atom;
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HAT::t_tagint_1d h_molecule;
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HAT::t_int_2d h_nspecial;
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HAT::t_tagint_2d h_special;
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HAT::t_int_1d h_num_bond;
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HAT::t_int_2d h_bond_type;
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HAT::t_tagint_2d h_bond_atom;
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DAT::t_int_1d d_num_angle;
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DAT::t_int_2d d_angle_type;
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DAT::t_tagint_2d d_angle_atom1,d_angle_atom2,d_angle_atom3;
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HAT::t_int_1d h_num_angle;
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HAT::t_int_2d h_angle_type;
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HAT::t_tagint_2d h_angle_atom1,h_angle_atom2,h_angle_atom3;
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DAT::t_int_1d d_num_dihedral;
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DAT::t_int_2d d_dihedral_type;
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DAT::t_tagint_2d d_dihedral_atom1,d_dihedral_atom2,
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d_dihedral_atom3,d_dihedral_atom4;
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DAT::t_int_1d d_num_improper;
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DAT::t_int_2d d_improper_type;
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DAT::t_tagint_2d d_improper_atom1,d_improper_atom2,
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d_improper_atom3,d_improper_atom4;
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HAT::t_int_1d h_num_dihedral;
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HAT::t_int_2d h_dihedral_type;
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HAT::t_tagint_2d h_dihedral_atom1,h_dihedral_atom2,
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h_dihedral_atom3,h_dihedral_atom4;
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HAT::t_int_1d h_num_improper;
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HAT::t_int_2d h_improper_type;
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HAT::t_tagint_2d h_improper_atom1,h_improper_atom2,
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h_improper_atom3,h_improper_atom4;
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HAT::tdual_int_1d k_count;
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Per-processor system is too big
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The number of owned atoms plus ghost atoms on a single
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processor must fit in 32-bit integer.
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E: Invalid atom type in Atoms section of data file
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Atom types must range from 1 to specified # of types.
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*/
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