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