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atom_vec_molecular_kokkos.h
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Thu, Aug 29, 01:27
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rLAMMPS lammps
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
);
void
sync_overlapping_device
(
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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