Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F77952323
atom_vec_dpd_kokkos.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Aug 17, 10:49
Size
69 KB
Mime Type
text/x-c
Expires
Mon, Aug 19, 10:49 (1 d, 22 h)
Engine
blob
Format
Raw Data
Handle
19955276
Attached To
rLAMMPS lammps
atom_vec_dpd_kokkos.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale AtomicKokkos/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 <stdlib.h>
#include "atom_vec_dpd_kokkos.h"
#include "atom_kokkos.h"
#include "comm_kokkos.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define DELTA 10000
/* ---------------------------------------------------------------------- */
AtomVecDPDKokkos
::
AtomVecDPDKokkos
(
LAMMPS
*
lmp
)
:
AtomVecKokkos
(
lmp
)
{
molecular
=
0
;
mass_type
=
1
;
comm_x_only
=
comm_f_only
=
0
;
size_forward
=
7
;
size_reverse
=
3
;
size_border
=
12
;
size_velocity
=
3
;
size_data_atom
=
6
;
size_data_vel
=
4
;
xcol_data
=
4
;
atom
->
rho_flag
=
1
;
atom
->
dpd_flag
=
1
;
k_count
=
DAT
::
tdual_int_1d
(
"atom::k_count"
,
1
);
atomKK
=
(
AtomKokkos
*
)
atom
;
commKK
=
(
CommKokkos
*
)
comm
;
}
/* ----------------------------------------------------------------------
grow atom arrays
n = 0 grows arrays by DELTA
n > 0 allocates arrays to size n
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
grow
(
int
n
)
{
if
(
n
==
0
)
nmax
+=
DELTA
;
else
nmax
=
n
;
atomKK
->
nmax
=
nmax
;
if
(
nmax
<
0
||
nmax
>
MAXSMALLINT
)
error
->
one
(
FLERR
,
"Per-processor system is too big"
);
sync
(
Device
,
ALL_MASK
);
modified
(
Device
,
ALL_MASK
);
memory
->
grow_kokkos
(
atomKK
->
k_tag
,
atomKK
->
tag
,
nmax
,
"atom:tag"
);
memory
->
grow_kokkos
(
atomKK
->
k_type
,
atomKK
->
type
,
nmax
,
"atom:type"
);
memory
->
grow_kokkos
(
atomKK
->
k_mask
,
atomKK
->
mask
,
nmax
,
"atom:mask"
);
memory
->
grow_kokkos
(
atomKK
->
k_image
,
atomKK
->
image
,
nmax
,
"atom:image"
);
memory
->
grow_kokkos
(
atomKK
->
k_x
,
atomKK
->
x
,
nmax
,
3
,
"atom:x"
);
memory
->
grow_kokkos
(
atomKK
->
k_v
,
atomKK
->
v
,
nmax
,
3
,
"atom:v"
);
memory
->
grow_kokkos
(
atomKK
->
k_f
,
atomKK
->
f
,
nmax
,
3
,
"atom:f"
);
memory
->
grow_kokkos
(
atomKK
->
k_rho
,
atomKK
->
rho
,
nmax
,
"atom:rho"
);
memory
->
grow_kokkos
(
atomKK
->
k_dpdTheta
,
atomKK
->
dpdTheta
,
nmax
,
"atom:dpdTheta"
);
memory
->
grow_kokkos
(
atomKK
->
k_uCond
,
atomKK
->
uCond
,
nmax
,
"atom:uCond"
);
memory
->
grow_kokkos
(
atomKK
->
k_uMech
,
atomKK
->
uMech
,
nmax
,
"atom:uMech"
);
memory
->
grow_kokkos
(
atomKK
->
k_uChem
,
atomKK
->
uChem
,
nmax
,
"atom:uChem"
);
memory
->
grow_kokkos
(
atomKK
->
k_uCG
,
atomKK
->
uCG
,
nmax
,
"atom:uCG"
);
memory
->
grow_kokkos
(
atomKK
->
k_uCGnew
,
atomKK
->
uCGnew
,
nmax
,
"atom:uCGnew"
);
memory
->
grow_kokkos
(
atomKK
->
k_duChem
,
atomKK
->
duChem
,
nmax
,
"atom:duChem"
);
if
(
atom
->
nextra_grow
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_grow
;
iextra
++
)
modify
->
fix
[
atom
->
extra_grow
[
iextra
]]
->
grow_arrays
(
nmax
);
grow_reset
();
sync
(
Host
,
ALL_MASK
);
}
/* ----------------------------------------------------------------------
reset local array ptrs
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
grow_reset
()
{
tag
=
atomKK
->
tag
;
d_tag
=
atomKK
->
k_tag
.
d_view
;
h_tag
=
atomKK
->
k_tag
.
h_view
;
type
=
atomKK
->
type
;
d_type
=
atomKK
->
k_type
.
d_view
;
h_type
=
atomKK
->
k_type
.
h_view
;
mask
=
atomKK
->
mask
;
d_mask
=
atomKK
->
k_mask
.
d_view
;
h_mask
=
atomKK
->
k_mask
.
h_view
;
image
=
atomKK
->
image
;
d_image
=
atomKK
->
k_image
.
d_view
;
h_image
=
atomKK
->
k_image
.
h_view
;
x
=
atomKK
->
x
;
d_x
=
atomKK
->
k_x
.
d_view
;
h_x
=
atomKK
->
k_x
.
h_view
;
v
=
atomKK
->
v
;
d_v
=
atomKK
->
k_v
.
d_view
;
h_v
=
atomKK
->
k_v
.
h_view
;
f
=
atomKK
->
f
;
d_f
=
atomKK
->
k_f
.
d_view
;
h_f
=
atomKK
->
k_f
.
h_view
;
rho
=
atomKK
->
rho
;
d_rho
=
atomKK
->
k_rho
.
d_view
;
h_rho
=
atomKK
->
k_rho
.
h_view
;
dpdTheta
=
atomKK
->
dpdTheta
;
d_dpdTheta
=
atomKK
->
k_dpdTheta
.
d_view
;
h_dpdTheta
=
atomKK
->
k_dpdTheta
.
h_view
;
uCond
=
atomKK
->
uCond
;
d_uCond
=
atomKK
->
k_uCond
.
d_view
;;
h_uCond
=
atomKK
->
k_uCond
.
h_view
;
uMech
=
atomKK
->
uMech
;
d_uMech
=
atomKK
->
k_uMech
.
d_view
;;
h_uMech
=
atomKK
->
k_uMech
.
h_view
;
uChem
=
atomKK
->
uChem
;
d_uChem
=
atomKK
->
k_uChem
.
d_view
;;
h_uChem
=
atomKK
->
k_uChem
.
h_view
;
uCG
=
atomKK
->
uCG
;
d_uCG
=
atomKK
->
k_uCG
.
d_view
;;
h_uCG
=
atomKK
->
k_uCG
.
h_view
;
uCGnew
=
atomKK
->
uCGnew
;
d_uCGnew
=
atomKK
->
k_uCGnew
.
d_view
;;
h_uCGnew
=
atomKK
->
k_uCGnew
.
h_view
;
duChem
=
atomKK
->
duChem
;
d_duChem
=
atomKK
->
k_duChem
.
d_view
;;
h_duChem
=
atomKK
->
k_duChem
.
h_view
;
}
/* ----------------------------------------------------------------------
copy atom I info to atom J
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
copy
(
int
i
,
int
j
,
int
delflag
)
{
sync
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
DVECTOR_MASK
);
h_tag
[
j
]
=
h_tag
[
i
];
h_type
[
j
]
=
h_type
[
i
];
mask
[
j
]
=
mask
[
i
];
h_image
[
j
]
=
h_image
[
i
];
h_x
(
j
,
0
)
=
h_x
(
i
,
0
);
h_x
(
j
,
1
)
=
h_x
(
i
,
1
);
h_x
(
j
,
2
)
=
h_x
(
i
,
2
);
h_v
(
j
,
0
)
=
h_v
(
i
,
0
);
h_v
(
j
,
1
)
=
h_v
(
i
,
1
);
h_v
(
j
,
2
)
=
h_v
(
i
,
2
);
h_dpdTheta
[
j
]
=
h_dpdTheta
[
i
];
h_uCond
[
j
]
=
h_uCond
[
i
];
h_uMech
[
j
]
=
h_uMech
[
i
];
h_uChem
[
j
]
=
h_uChem
[
i
];
h_uCG
[
j
]
=
h_uCG
[
i
];
h_uCGnew
[
j
]
=
h_uCGnew
[
i
];
if
(
atom
->
nextra_grow
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_grow
;
iextra
++
)
modify
->
fix
[
atom
->
extra_grow
[
iextra
]]
->
copy_arrays
(
i
,
j
,
delflag
);
modified
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
DVECTOR_MASK
);
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
,
int
PBC_FLAG
,
int
TRICLINIC
>
struct
AtomVecDPDKokkos_PackComm
{
typedef
DeviceType
device_type
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
_x
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
;
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d_um
_buf
;
typename
ArrayTypes
<
DeviceType
>::
t_int_2d_const
_list
;
const
int
_iswap
;
X_FLOAT
_xprd
,
_yprd
,
_zprd
,
_xy
,
_xz
,
_yz
;
X_FLOAT
_pbc
[
6
];
AtomVecDPDKokkos_PackComm
(
const
typename
DAT
::
tdual_x_array
&
x
,
const
typename
DAT
::
tdual_efloat_1d
&
dpdTheta
,
const
typename
DAT
::
tdual_efloat_1d
&
uCond
,
const
typename
DAT
::
tdual_efloat_1d
&
uMech
,
const
typename
DAT
::
tdual_efloat_1d
&
uChem
,
const
typename
DAT
::
tdual_xfloat_2d
&
buf
,
const
typename
DAT
::
tdual_int_2d
&
list
,
const
int
&
iswap
,
const
X_FLOAT
&
xprd
,
const
X_FLOAT
&
yprd
,
const
X_FLOAT
&
zprd
,
const
X_FLOAT
&
xy
,
const
X_FLOAT
&
xz
,
const
X_FLOAT
&
yz
,
const
int
*
const
pbc
)
:
_x
(
x
.
view
<
DeviceType
>
()),
_dpdTheta
(
dpdTheta
.
view
<
DeviceType
>
()),
_uCond
(
uCond
.
view
<
DeviceType
>
()),
_uMech
(
uMech
.
view
<
DeviceType
>
()),
_uChem
(
uChem
.
view
<
DeviceType
>
()),
_list
(
list
.
view
<
DeviceType
>
()),
_iswap
(
iswap
),
_xprd
(
xprd
),
_yprd
(
yprd
),
_zprd
(
zprd
),
_xy
(
xy
),
_xz
(
xz
),
_yz
(
yz
)
{
const
size_t
maxsend
=
(
buf
.
view
<
DeviceType
>
().
dimension_0
()
*
buf
.
view
<
DeviceType
>
().
dimension_1
())
/
3
;
const
size_t
elements
=
3
;
buffer_view
<
DeviceType
>
(
_buf
,
buf
,
maxsend
,
elements
);
_pbc
[
0
]
=
pbc
[
0
];
_pbc
[
1
]
=
pbc
[
1
];
_pbc
[
2
]
=
pbc
[
2
];
_pbc
[
3
]
=
pbc
[
3
];
_pbc
[
4
]
=
pbc
[
4
];
_pbc
[
5
]
=
pbc
[
5
];
};
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
const
int
j
=
_list
(
_iswap
,
i
);
if
(
PBC_FLAG
==
0
)
{
_buf
(
i
,
0
)
=
_x
(
j
,
0
);
_buf
(
i
,
1
)
=
_x
(
j
,
1
);
_buf
(
i
,
2
)
=
_x
(
j
,
2
);
}
else
{
if
(
TRICLINIC
==
0
)
{
_buf
(
i
,
0
)
=
_x
(
j
,
0
)
+
_pbc
[
0
]
*
_xprd
;
_buf
(
i
,
1
)
=
_x
(
j
,
1
)
+
_pbc
[
1
]
*
_yprd
;
_buf
(
i
,
2
)
=
_x
(
j
,
2
)
+
_pbc
[
2
]
*
_zprd
;
}
else
{
_buf
(
i
,
0
)
=
_x
(
j
,
0
)
+
_pbc
[
0
]
*
_xprd
+
_pbc
[
5
]
*
_xy
+
_pbc
[
4
]
*
_xz
;
_buf
(
i
,
1
)
=
_x
(
j
,
1
)
+
_pbc
[
1
]
*
_yprd
+
_pbc
[
3
]
*
_yz
;
_buf
(
i
,
2
)
=
_x
(
j
,
2
)
+
_pbc
[
2
]
*
_zprd
;
}
}
_buf
(
i
,
3
)
=
_dpdTheta
(
j
);
_buf
(
i
,
4
)
=
_uCond
(
j
);
_buf
(
i
,
5
)
=
_uMech
(
j
);
_buf
(
i
,
6
)
=
_uChem
(
j
);
}
};
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_comm_kokkos
(
const
int
&
n
,
const
DAT
::
tdual_int_2d
&
list
,
const
int
&
iswap
,
const
DAT
::
tdual_xfloat_2d
&
buf
,
const
int
&
pbc_flag
,
const
int
*
const
pbc
)
{
// Check whether to always run forward communication on the host
// Choose correct forward PackComm kernel
if
(
commKK
->
forward_comm_on_host
)
{
sync
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
if
(
pbc_flag
)
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackComm
<
LMPHostType
,
1
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackComm
<
LMPHostType
,
1
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
else
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackComm
<
LMPHostType
,
0
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackComm
<
LMPHostType
,
0
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
LMPHostType
::
fence
();
}
else
{
sync
(
Device
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
if
(
pbc_flag
)
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackComm
<
LMPDeviceType
,
1
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackComm
<
LMPDeviceType
,
1
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
else
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackComm
<
LMPDeviceType
,
0
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackComm
<
LMPDeviceType
,
0
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
LMPDeviceType
::
fence
();
}
return
n
*
size_forward
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
,
int
PBC_FLAG
,
int
TRICLINIC
>
struct
AtomVecDPDKokkos_PackCommSelf
{
typedef
DeviceType
device_type
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
_x
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array
_xw
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
;
int
_nfirst
;
typename
ArrayTypes
<
DeviceType
>::
t_int_2d_const
_list
;
const
int
_iswap
;
X_FLOAT
_xprd
,
_yprd
,
_zprd
,
_xy
,
_xz
,
_yz
;
X_FLOAT
_pbc
[
6
];
AtomVecDPDKokkos_PackCommSelf
(
const
typename
DAT
::
tdual_x_array
&
x
,
const
typename
DAT
::
tdual_efloat_1d
&
dpdTheta
,
const
typename
DAT
::
tdual_efloat_1d
&
uCond
,
const
typename
DAT
::
tdual_efloat_1d
&
uMech
,
const
typename
DAT
::
tdual_efloat_1d
&
uChem
,
const
int
&
nfirst
,
const
typename
DAT
::
tdual_int_2d
&
list
,
const
int
&
iswap
,
const
X_FLOAT
&
xprd
,
const
X_FLOAT
&
yprd
,
const
X_FLOAT
&
zprd
,
const
X_FLOAT
&
xy
,
const
X_FLOAT
&
xz
,
const
X_FLOAT
&
yz
,
const
int
*
const
pbc
)
:
_x
(
x
.
view
<
DeviceType
>
()),
_xw
(
x
.
view
<
DeviceType
>
()),
_dpdTheta
(
dpdTheta
.
view
<
DeviceType
>
()),
_uCond
(
uCond
.
view
<
DeviceType
>
()),
_uMech
(
uMech
.
view
<
DeviceType
>
()),
_uChem
(
uChem
.
view
<
DeviceType
>
()),
_nfirst
(
nfirst
),
_list
(
list
.
view
<
DeviceType
>
()),
_iswap
(
iswap
),
_xprd
(
xprd
),
_yprd
(
yprd
),
_zprd
(
zprd
),
_xy
(
xy
),
_xz
(
xz
),
_yz
(
yz
)
{
_pbc
[
0
]
=
pbc
[
0
];
_pbc
[
1
]
=
pbc
[
1
];
_pbc
[
2
]
=
pbc
[
2
];
_pbc
[
3
]
=
pbc
[
3
];
_pbc
[
4
]
=
pbc
[
4
];
_pbc
[
5
]
=
pbc
[
5
];
};
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
const
int
j
=
_list
(
_iswap
,
i
);
if
(
PBC_FLAG
==
0
)
{
_xw
(
i
+
_nfirst
,
0
)
=
_x
(
j
,
0
);
_xw
(
i
+
_nfirst
,
1
)
=
_x
(
j
,
1
);
_xw
(
i
+
_nfirst
,
2
)
=
_x
(
j
,
2
);
}
else
{
if
(
TRICLINIC
==
0
)
{
_xw
(
i
+
_nfirst
,
0
)
=
_x
(
j
,
0
)
+
_pbc
[
0
]
*
_xprd
;
_xw
(
i
+
_nfirst
,
1
)
=
_x
(
j
,
1
)
+
_pbc
[
1
]
*
_yprd
;
_xw
(
i
+
_nfirst
,
2
)
=
_x
(
j
,
2
)
+
_pbc
[
2
]
*
_zprd
;
}
else
{
_xw
(
i
+
_nfirst
,
0
)
=
_x
(
j
,
0
)
+
_pbc
[
0
]
*
_xprd
+
_pbc
[
5
]
*
_xy
+
_pbc
[
4
]
*
_xz
;
_xw
(
i
+
_nfirst
,
1
)
=
_x
(
j
,
1
)
+
_pbc
[
1
]
*
_yprd
+
_pbc
[
3
]
*
_yz
;
_xw
(
i
+
_nfirst
,
2
)
=
_x
(
j
,
2
)
+
_pbc
[
2
]
*
_zprd
;
}
}
_dpdTheta
(
i
+
_nfirst
)
=
_dpdTheta
(
j
);
_uCond
(
i
+
_nfirst
)
=
_uCond
(
j
);
_uMech
(
i
+
_nfirst
)
=
_uMech
(
j
);
_uChem
(
i
+
_nfirst
)
=
_uChem
(
j
);
}
};
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_comm_self
(
const
int
&
n
,
const
DAT
::
tdual_int_2d
&
list
,
const
int
&
iswap
,
const
int
nfirst
,
const
int
&
pbc_flag
,
const
int
*
const
pbc
)
{
if
(
commKK
->
forward_comm_on_host
)
{
sync
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
modified
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
if
(
pbc_flag
)
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPHostType
,
1
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPHostType
,
1
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
else
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPHostType
,
0
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPHostType
,
0
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
LMPHostType
::
fence
();
}
else
{
sync
(
Device
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
modified
(
Device
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
if
(
pbc_flag
)
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPDeviceType
,
1
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPDeviceType
,
1
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
else
{
if
(
domain
->
triclinic
)
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPDeviceType
,
0
,
1
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
else
{
struct
AtomVecDPDKokkos_PackCommSelf
<
LMPDeviceType
,
0
,
0
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
nfirst
,
list
,
iswap
,
domain
->
xprd
,
domain
->
yprd
,
domain
->
zprd
,
domain
->
xy
,
domain
->
xz
,
domain
->
yz
,
pbc
);
Kokkos
::
parallel_for
(
n
,
f
);
}
}
LMPDeviceType
::
fence
();
}
return
n
*
3
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
struct
AtomVecDPDKokkos_UnpackComm
{
typedef
DeviceType
device_type
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array
_x
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
;
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d_const
_buf
;
int
_first
;
AtomVecDPDKokkos_UnpackComm
(
const
typename
DAT
::
tdual_x_array
&
x
,
const
typename
DAT
::
tdual_efloat_1d
&
dpdTheta
,
const
typename
DAT
::
tdual_efloat_1d
&
uCond
,
const
typename
DAT
::
tdual_efloat_1d
&
uMech
,
const
typename
DAT
::
tdual_efloat_1d
&
uChem
,
const
typename
DAT
::
tdual_xfloat_2d
&
buf
,
const
int
&
first
)
:
_x
(
x
.
view
<
DeviceType
>
()),
_dpdTheta
(
dpdTheta
.
view
<
DeviceType
>
()),
_uCond
(
uCond
.
view
<
DeviceType
>
()),
_uMech
(
uMech
.
view
<
DeviceType
>
()),
_uChem
(
uChem
.
view
<
DeviceType
>
()),
_buf
(
buf
.
view
<
DeviceType
>
()),
_first
(
first
)
{};
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
_x
(
i
+
_first
,
0
)
=
_buf
(
i
,
0
);
_x
(
i
+
_first
,
1
)
=
_buf
(
i
,
1
);
_x
(
i
+
_first
,
2
)
=
_buf
(
i
,
2
);
_dpdTheta
(
i
+
_first
)
=
_buf
(
i
,
3
);
_uCond
(
i
+
_first
)
=
_buf
(
i
,
4
);
_uMech
(
i
+
_first
)
=
_buf
(
i
,
5
);
_uChem
(
i
+
_first
)
=
_buf
(
i
,
6
);
}
};
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_comm_kokkos
(
const
int
&
n
,
const
int
&
first
,
const
DAT
::
tdual_xfloat_2d
&
buf
)
{
if
(
commKK
->
forward_comm_on_host
)
{
sync
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
modified
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
struct
AtomVecDPDKokkos_UnpackComm
<
LMPHostType
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
first
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPDeviceType
::
fence
();
}
else
{
sync
(
Device
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
modified
(
Device
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
struct
AtomVecDPDKokkos_UnpackComm
<
LMPDeviceType
>
f
(
atomKK
->
k_x
,
atomKK
->
k_dpdTheta
,
atomKK
->
k_uCond
,
atomKK
->
k_uMech
,
atomKK
->
k_uChem
,
buf
,
first
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPDeviceType
::
fence
();
}
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_comm
(
int
n
,
int
*
list
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
)
{
int
i
,
j
,
m
;
double
dx
,
dy
,
dz
;
sync
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
m
=
0
;
if
(
pbc_flag
==
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
);
buf
[
m
++
]
=
h_x
(
j
,
1
);
buf
[
m
++
]
=
h_x
(
j
,
2
);
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
}
}
else
{
if
(
domain
->
triclinic
==
0
)
{
dx
=
pbc
[
0
]
*
domain
->
xprd
;
dy
=
pbc
[
1
]
*
domain
->
yprd
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
else
{
dx
=
pbc
[
0
]
*
domain
->
xprd
+
pbc
[
5
]
*
domain
->
xy
+
pbc
[
4
]
*
domain
->
xz
;
dy
=
pbc
[
1
]
*
domain
->
yprd
+
pbc
[
3
]
*
domain
->
yz
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
}
}
return
m
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_comm_vel
(
int
n
,
int
*
list
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
)
{
int
i
,
j
,
m
;
double
dx
,
dy
,
dz
,
dvx
,
dvy
,
dvz
;
sync
(
Host
,
X_MASK
|
V_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
m
=
0
;
if
(
pbc_flag
==
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
);
buf
[
m
++
]
=
h_x
(
j
,
1
);
buf
[
m
++
]
=
h_x
(
j
,
2
);
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
}
}
else
{
if
(
domain
->
triclinic
==
0
)
{
dx
=
pbc
[
0
]
*
domain
->
xprd
;
dy
=
pbc
[
1
]
*
domain
->
yprd
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
else
{
dx
=
pbc
[
0
]
*
domain
->
xprd
+
pbc
[
5
]
*
domain
->
xy
+
pbc
[
4
]
*
domain
->
xz
;
dy
=
pbc
[
1
]
*
domain
->
yprd
+
pbc
[
3
]
*
domain
->
yz
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
if
(
!
deform_vremap
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
}
}
else
{
dvx
=
pbc
[
0
]
*
h_rate
[
0
]
+
pbc
[
5
]
*
h_rate
[
5
]
+
pbc
[
4
]
*
h_rate
[
4
];
dvy
=
pbc
[
1
]
*
h_rate
[
1
]
+
pbc
[
3
]
*
h_rate
[
3
];
dvz
=
pbc
[
2
]
*
h_rate
[
2
];
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
if
(
mask
[
i
]
&
deform_groupbit
)
{
buf
[
m
++
]
=
h_v
(
j
,
0
)
+
dvx
;
buf
[
m
++
]
=
h_v
(
j
,
1
)
+
dvy
;
buf
[
m
++
]
=
h_v
(
j
,
2
)
+
dvz
;
}
else
{
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
}
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
}
}
}
return
m
;
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_comm
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
h_x
(
i
,
0
)
=
buf
[
m
++
];
h_x
(
i
,
1
)
=
buf
[
m
++
];
h_x
(
i
,
2
)
=
buf
[
m
++
];
h_dpdTheta
[
i
]
=
buf
[
m
++
];
h_uCond
[
i
]
=
buf
[
m
++
];
h_uMech
[
i
]
=
buf
[
m
++
];
h_uChem
[
i
]
=
buf
[
m
++
];
}
modified
(
Host
,
X_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_comm_vel
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
h_x
(
i
,
0
)
=
buf
[
m
++
];
h_x
(
i
,
1
)
=
buf
[
m
++
];
h_x
(
i
,
2
)
=
buf
[
m
++
];
h_v
(
i
,
0
)
=
buf
[
m
++
];
h_v
(
i
,
1
)
=
buf
[
m
++
];
h_v
(
i
,
2
)
=
buf
[
m
++
];
h_dpdTheta
[
i
]
=
buf
[
m
++
];
h_uCond
[
i
]
=
buf
[
m
++
];
h_uMech
[
i
]
=
buf
[
m
++
];
h_uChem
[
i
]
=
buf
[
m
++
];
}
modified
(
Host
,
X_MASK
|
V_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
);
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_reverse
(
int
n
,
int
first
,
double
*
buf
)
{
if
(
n
>
0
)
sync
(
Host
,
F_MASK
);
int
m
=
0
;
const
int
last
=
first
+
n
;
for
(
int
i
=
first
;
i
<
last
;
i
++
)
{
buf
[
m
++
]
=
h_f
(
i
,
0
);
buf
[
m
++
]
=
h_f
(
i
,
1
);
buf
[
m
++
]
=
h_f
(
i
,
2
);
}
return
m
;
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_reverse
(
int
n
,
int
*
list
,
double
*
buf
)
{
if
(
n
>
0
)
{
sync
(
Host
,
F_MASK
);
modified
(
Host
,
F_MASK
);
}
int
m
=
0
;
for
(
int
i
=
0
;
i
<
n
;
i
++
)
{
const
int
j
=
list
[
i
];
h_f
(
j
,
0
)
+=
buf
[
m
++
];
h_f
(
j
,
1
)
+=
buf
[
m
++
];
h_f
(
j
,
2
)
+=
buf
[
m
++
];
}
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
,
int
PBC_FLAG
>
struct
AtomVecDPDKokkos_PackBorder
{
typedef
DeviceType
device_type
;
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d
_buf
;
const
typename
ArrayTypes
<
DeviceType
>::
t_int_2d_const
_list
;
const
int
_iswap
;
const
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
_x
;
const
typename
ArrayTypes
<
DeviceType
>::
t_tagint_1d
_tag
;
const
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
_type
;
const
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
_mask
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
,
_uCG
,
_uCGnew
;
X_FLOAT
_dx
,
_dy
,
_dz
;
AtomVecDPDKokkos_PackBorder
(
const
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d
&
buf
,
const
typename
ArrayTypes
<
DeviceType
>::
t_int_2d_const
&
list
,
const
int
&
iswap
,
const
typename
ArrayTypes
<
DeviceType
>::
t_x_array
&
x
,
const
typename
ArrayTypes
<
DeviceType
>::
t_tagint_1d
&
tag
,
const
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
&
type
,
const
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
&
mask
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
dpdTheta
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCond
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uMech
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uChem
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCG
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCGnew
,
const
X_FLOAT
&
dx
,
const
X_FLOAT
&
dy
,
const
X_FLOAT
&
dz
)
:
_buf
(
buf
),
_list
(
list
),
_iswap
(
iswap
),
_x
(
x
),
_tag
(
tag
),
_type
(
type
),
_mask
(
mask
),
_dpdTheta
(
dpdTheta
),
_uCond
(
uCond
),
_uMech
(
uMech
),
_uChem
(
uChem
),
_uCG
(
uCGnew
),
_uCGnew
(
uCGnew
),
_dx
(
dx
),
_dy
(
dy
),
_dz
(
dz
)
{}
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
const
int
j
=
_list
(
_iswap
,
i
);
if
(
PBC_FLAG
==
0
)
{
_buf
(
i
,
0
)
=
_x
(
j
,
0
);
_buf
(
i
,
1
)
=
_x
(
j
,
1
);
_buf
(
i
,
2
)
=
_x
(
j
,
2
);
}
else
{
_buf
(
i
,
0
)
=
_x
(
j
,
0
)
+
_dx
;
_buf
(
i
,
1
)
=
_x
(
j
,
1
)
+
_dy
;
_buf
(
i
,
2
)
=
_x
(
j
,
2
)
+
_dz
;
}
_buf
(
i
,
3
)
=
_tag
(
j
);
_buf
(
i
,
4
)
=
_type
(
j
);
_buf
(
i
,
5
)
=
_mask
(
j
);
_buf
(
i
,
6
)
=
_dpdTheta
(
j
);
_buf
(
i
,
7
)
=
_uCond
(
j
);
_buf
(
i
,
8
)
=
_uMech
(
j
);
_buf
(
i
,
9
)
=
_uChem
(
j
);
_buf
(
i
,
10
)
=
_uCG
(
j
);
_buf
(
i
,
11
)
=
_uCGnew
(
j
);
}
};
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
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
)
{
X_FLOAT
dx
,
dy
,
dz
;
sync
(
space
,
ALL_MASK
);
if
(
pbc_flag
!=
0
)
{
if
(
domain
->
triclinic
==
0
)
{
dx
=
pbc
[
0
]
*
domain
->
xprd
;
dy
=
pbc
[
1
]
*
domain
->
yprd
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
else
{
dx
=
pbc
[
0
];
dy
=
pbc
[
1
];
dz
=
pbc
[
2
];
}
if
(
space
==
Host
)
{
AtomVecDPDKokkos_PackBorder
<
LMPHostType
,
1
>
f
(
buf
.
view
<
LMPHostType
>
(),
k_sendlist
.
view
<
LMPHostType
>
(),
iswap
,
h_x
,
h_tag
,
h_type
,
h_mask
,
h_dpdTheta
,
h_uCond
,
h_uMech
,
h_uChem
,
h_uCG
,
h_uCGnew
,
dx
,
dy
,
dz
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPHostType
::
fence
();
}
else
{
AtomVecDPDKokkos_PackBorder
<
LMPDeviceType
,
1
>
f
(
buf
.
view
<
LMPDeviceType
>
(),
k_sendlist
.
view
<
LMPDeviceType
>
(),
iswap
,
d_x
,
d_tag
,
d_type
,
d_mask
,
d_dpdTheta
,
d_uCond
,
d_uMech
,
d_uChem
,
d_uCG
,
d_uCGnew
,
dx
,
dy
,
dz
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPDeviceType
::
fence
();
}
}
else
{
dx
=
dy
=
dz
=
0
;
if
(
space
==
Host
)
{
AtomVecDPDKokkos_PackBorder
<
LMPHostType
,
0
>
f
(
buf
.
view
<
LMPHostType
>
(),
k_sendlist
.
view
<
LMPHostType
>
(),
iswap
,
h_x
,
h_tag
,
h_type
,
h_mask
,
h_dpdTheta
,
h_uCond
,
h_uMech
,
h_uChem
,
h_uCG
,
h_uCGnew
,
dx
,
dy
,
dz
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPHostType
::
fence
();
}
else
{
AtomVecDPDKokkos_PackBorder
<
LMPDeviceType
,
0
>
f
(
buf
.
view
<
LMPDeviceType
>
(),
k_sendlist
.
view
<
LMPDeviceType
>
(),
iswap
,
d_x
,
d_tag
,
d_type
,
d_mask
,
d_dpdTheta
,
d_uCond
,
d_uMech
,
d_uChem
,
d_uCG
,
d_uCGnew
,
dx
,
dy
,
dz
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPDeviceType
::
fence
();
}
}
return
n
*
6
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_border
(
int
n
,
int
*
list
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
)
{
int
i
,
j
,
m
;
double
dx
,
dy
,
dz
;
sync
(
Host
,
ALL_MASK
);
m
=
0
;
if
(
pbc_flag
==
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
);
buf
[
m
++
]
=
h_x
(
j
,
1
);
buf
[
m
++
]
=
h_x
(
j
,
2
);
buf
[
m
++
]
=
ubuf
(
h_tag
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
j
)).
d
;
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
buf
[
m
++
]
=
h_uCG
(
j
);
buf
[
m
++
]
=
h_uCGnew
(
j
);
}
}
else
{
if
(
domain
->
triclinic
==
0
)
{
dx
=
pbc
[
0
]
*
domain
->
xprd
;
dy
=
pbc
[
1
]
*
domain
->
yprd
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
else
{
dx
=
pbc
[
0
];
dy
=
pbc
[
1
];
dz
=
pbc
[
2
];
}
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
buf
[
m
++
]
=
ubuf
(
h_tag
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
j
)).
d
;
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
buf
[
m
++
]
=
h_uCG
(
j
);
buf
[
m
++
]
=
h_uCGnew
(
j
);
}
}
if
(
atom
->
nextra_border
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_border
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_border
[
iextra
]]
->
pack_border
(
n
,
list
,
&
buf
[
m
]);
return
m
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_border_vel
(
int
n
,
int
*
list
,
double
*
buf
,
int
pbc_flag
,
int
*
pbc
)
{
int
i
,
j
,
m
;
double
dx
,
dy
,
dz
,
dvx
,
dvy
,
dvz
;
sync
(
Host
,
ALL_MASK
);
m
=
0
;
if
(
pbc_flag
==
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
);
buf
[
m
++
]
=
h_x
(
j
,
1
);
buf
[
m
++
]
=
h_x
(
j
,
2
);
buf
[
m
++
]
=
ubuf
(
h_tag
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
j
)).
d
;
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
buf
[
m
++
]
=
h_uCG
(
j
);
buf
[
m
++
]
=
h_uCGnew
(
j
);
}
}
else
{
if
(
domain
->
triclinic
==
0
)
{
dx
=
pbc
[
0
]
*
domain
->
xprd
;
dy
=
pbc
[
1
]
*
domain
->
yprd
;
dz
=
pbc
[
2
]
*
domain
->
zprd
;
}
else
{
dx
=
pbc
[
0
];
dy
=
pbc
[
1
];
dz
=
pbc
[
2
];
}
if
(
!
deform_vremap
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
buf
[
m
++
]
=
ubuf
(
h_tag
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
j
)).
d
;
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
buf
[
m
++
]
=
h_uCG
(
j
);
buf
[
m
++
]
=
h_uCGnew
(
j
);
}
}
else
{
dvx
=
pbc
[
0
]
*
h_rate
[
0
]
+
pbc
[
5
]
*
h_rate
[
5
]
+
pbc
[
4
]
*
h_rate
[
4
];
dvy
=
pbc
[
1
]
*
h_rate
[
1
]
+
pbc
[
3
]
*
h_rate
[
3
];
dvz
=
pbc
[
2
]
*
h_rate
[
2
];
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_x
(
j
,
0
)
+
dx
;
buf
[
m
++
]
=
h_x
(
j
,
1
)
+
dy
;
buf
[
m
++
]
=
h_x
(
j
,
2
)
+
dz
;
buf
[
m
++
]
=
ubuf
(
h_tag
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
j
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
j
)).
d
;
if
(
mask
[
i
]
&
deform_groupbit
)
{
buf
[
m
++
]
=
h_v
(
j
,
0
)
+
dvx
;
buf
[
m
++
]
=
h_v
(
j
,
1
)
+
dvy
;
buf
[
m
++
]
=
h_v
(
j
,
2
)
+
dvz
;
}
else
{
buf
[
m
++
]
=
h_v
(
j
,
0
);
buf
[
m
++
]
=
h_v
(
j
,
1
);
buf
[
m
++
]
=
h_v
(
j
,
2
);
}
buf
[
m
++
]
=
h_dpdTheta
(
j
);
buf
[
m
++
]
=
h_uCond
(
j
);
buf
[
m
++
]
=
h_uMech
(
j
);
buf
[
m
++
]
=
h_uChem
(
j
);
buf
[
m
++
]
=
h_uCG
(
j
);
buf
[
m
++
]
=
h_uCGnew
(
j
);
}
}
}
if
(
atom
->
nextra_border
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_border
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_border
[
iextra
]]
->
pack_border
(
n
,
list
,
&
buf
[
m
]);
return
m
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_comm_hybrid
(
int
n
,
int
*
list
,
double
*
buf
)
{
int
i
,
j
,
m
;
sync
(
Host
,
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
);
m
=
0
;
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
}
return
m
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_border_hybrid
(
int
n
,
int
*
list
,
double
*
buf
)
{
int
i
,
j
,
m
;
sync
(
Host
,
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
);
m
=
0
;
for
(
i
=
0
;
i
<
n
;
i
++
)
{
j
=
list
[
i
];
buf
[
m
++
]
=
h_dpdTheta
[
j
];
buf
[
m
++
]
=
h_uCond
[
j
];
buf
[
m
++
]
=
h_uMech
[
j
];
buf
[
m
++
]
=
h_uChem
[
j
];
buf
[
m
++
]
=
h_uCG
[
j
];
buf
[
m
++
]
=
h_uCGnew
[
j
];
}
return
m
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
struct
AtomVecDPDKokkos_UnpackBorder
{
typedef
DeviceType
device_type
;
const
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d_const
_buf
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array
_x
;
typename
ArrayTypes
<
DeviceType
>::
t_tagint_1d
_tag
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
_type
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
_mask
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
,
_uCG
,
_uCGnew
;
int
_first
;
AtomVecDPDKokkos_UnpackBorder
(
const
typename
ArrayTypes
<
DeviceType
>::
t_xfloat_2d_const
&
buf
,
typename
ArrayTypes
<
DeviceType
>::
t_x_array
&
x
,
typename
ArrayTypes
<
DeviceType
>::
t_tagint_1d
&
tag
,
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
&
type
,
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
&
mask
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
dpdTheta
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCond
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uMech
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uChem
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCG
,
const
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
&
uCGnew
,
const
int
&
first
)
:
_buf
(
buf
),
_x
(
x
),
_tag
(
tag
),
_type
(
type
),
_mask
(
mask
),
_dpdTheta
(
dpdTheta
),
_uCond
(
uCond
),
_uMech
(
uMech
),
_uChem
(
uChem
),
_uCG
(
uCGnew
),
_uCGnew
(
uCGnew
),
_first
(
first
)
{};
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
_x
(
i
+
_first
,
0
)
=
_buf
(
i
,
0
);
_x
(
i
+
_first
,
1
)
=
_buf
(
i
,
1
);
_x
(
i
+
_first
,
2
)
=
_buf
(
i
,
2
);
_tag
(
i
+
_first
)
=
static_cast
<
int
>
(
_buf
(
i
,
3
));
_type
(
i
+
_first
)
=
static_cast
<
int
>
(
_buf
(
i
,
4
));
_mask
(
i
+
_first
)
=
static_cast
<
int
>
(
_buf
(
i
,
5
));
_dpdTheta
(
i
+
_first
)
=
_buf
(
i
,
6
);
_uCond
(
i
+
_first
)
=
_buf
(
i
,
7
);
_uMech
(
i
+
_first
)
=
_buf
(
i
,
8
);
_uChem
(
i
+
_first
)
=
_buf
(
i
,
9
);
_uCG
(
i
+
_first
)
=
_buf
(
i
,
10
);
_uCGnew
(
i
+
_first
)
=
_buf
(
i
,
11
);
// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first));
}
};
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_border_kokkos
(
const
int
&
n
,
const
int
&
first
,
const
DAT
::
tdual_xfloat_2d
&
buf
,
ExecutionSpace
space
)
{
modified
(
space
,
X_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
);
while
(
first
+
n
>=
nmax
)
grow
(
0
);
modified
(
space
,
X_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
if
(
space
==
Host
)
{
struct
AtomVecDPDKokkos_UnpackBorder
<
LMPHostType
>
f
(
buf
.
view
<
LMPHostType
>
(),
h_x
,
h_tag
,
h_type
,
h_mask
,
h_dpdTheta
,
h_uCond
,
h_uMech
,
h_uChem
,
h_uCG
,
h_uCGnew
,
first
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPHostType
::
fence
();
}
else
{
struct
AtomVecDPDKokkos_UnpackBorder
<
LMPDeviceType
>
f
(
buf
.
view
<
LMPDeviceType
>
(),
d_x
,
d_tag
,
d_type
,
d_mask
,
d_dpdTheta
,
d_uCond
,
d_uMech
,
d_uChem
,
d_uCG
,
d_uCGnew
,
first
);
Kokkos
::
parallel_for
(
n
,
f
);
LMPDeviceType
::
fence
();
}
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_border
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
if
(
i
==
nmax
)
grow
(
0
);
h_x
(
i
,
0
)
=
buf
[
m
++
];
h_x
(
i
,
1
)
=
buf
[
m
++
];
h_x
(
i
,
2
)
=
buf
[
m
++
];
h_tag
(
i
)
=
(
tagint
)
ubuf
(
buf
[
m
++
]).
i
;
h_type
(
i
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_mask
(
i
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_dpdTheta
(
i
)
=
buf
[
m
++
];
h_uCond
(
i
)
=
buf
[
m
++
];
h_uMech
(
i
)
=
buf
[
m
++
];
h_uChem
(
i
)
=
buf
[
m
++
];
h_uCG
(
i
)
=
buf
[
m
++
];
h_uCGnew
(
i
)
=
buf
[
m
++
];
}
if
(
atom
->
nextra_border
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_border
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_border
[
iextra
]]
->
unpack_border
(
n
,
first
,
&
buf
[
m
]);
modified
(
Host
,
X_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
unpack_border_vel
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
if
(
i
==
nmax
)
grow
(
0
);
h_x
(
i
,
0
)
=
buf
[
m
++
];
h_x
(
i
,
1
)
=
buf
[
m
++
];
h_x
(
i
,
2
)
=
buf
[
m
++
];
h_tag
(
i
)
=
(
tagint
)
ubuf
(
buf
[
m
++
]).
i
;
h_type
(
i
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_mask
(
i
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_v
(
i
,
0
)
=
buf
[
m
++
];
h_v
(
i
,
1
)
=
buf
[
m
++
];
h_v
(
i
,
2
)
=
buf
[
m
++
];
h_dpdTheta
(
i
)
=
buf
[
m
++
];
h_uCond
(
i
)
=
buf
[
m
++
];
h_uMech
(
i
)
=
buf
[
m
++
];
h_uChem
(
i
)
=
buf
[
m
++
];
h_uCG
(
i
)
=
buf
[
m
++
];
h_uCGnew
(
i
)
=
buf
[
m
++
];
}
if
(
atom
->
nextra_border
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_border
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_border
[
iextra
]]
->
unpack_border
(
n
,
first
,
&
buf
[
m
]);
modified
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
unpack_comm_hybrid
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
h_dpdTheta
(
i
)
=
buf
[
m
++
];
h_uCond
(
i
)
=
buf
[
m
++
];
h_uMech
(
i
)
=
buf
[
m
++
];
h_uChem
(
i
)
=
buf
[
m
++
];
}
modified
(
Host
,
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
);
return
m
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
unpack_border_hybrid
(
int
n
,
int
first
,
double
*
buf
)
{
int
i
,
m
,
last
;
m
=
0
;
last
=
first
+
n
;
for
(
i
=
first
;
i
<
last
;
i
++
)
{
h_dpdTheta
(
i
)
=
buf
[
m
++
];
h_uCond
(
i
)
=
buf
[
m
++
];
h_uMech
(
i
)
=
buf
[
m
++
];
h_uChem
(
i
)
=
buf
[
m
++
];
h_uCG
(
i
)
=
buf
[
m
++
];
h_uCGnew
(
i
)
=
buf
[
m
++
];
}
modified
(
Host
,
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
);
return
m
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
struct
AtomVecDPDKokkos_PackExchangeFunctor
{
typedef
DeviceType
device_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typename
AT
::
t_x_array_randomread
_x
;
typename
AT
::
t_v_array_randomread
_v
;
typename
AT
::
t_tagint_1d_randomread
_tag
;
typename
AT
::
t_int_1d_randomread
_type
;
typename
AT
::
t_int_1d_randomread
_mask
;
typename
AT
::
t_imageint_1d_randomread
_image
;
typename
AT
::
t_efloat_1d_randomread
_dpdTheta
,
_uCond
,
_uMech
,
_uChem
,
_uCG
,
_uCGnew
;
typename
AT
::
t_x_array
_xw
;
typename
AT
::
t_v_array
_vw
;
typename
AT
::
t_tagint_1d
_tagw
;
typename
AT
::
t_int_1d
_typew
;
typename
AT
::
t_int_1d
_maskw
;
typename
AT
::
t_imageint_1d
_imagew
;
typename
AT
::
t_efloat_1d
_dpdThetaw
,
_uCondw
,
_uMechw
,
_uChemw
,
_uCGw
,
_uCGneww
;
typename
AT
::
t_xfloat_2d_um
_buf
;
typename
AT
::
t_int_1d_const
_sendlist
;
typename
AT
::
t_int_1d_const
_copylist
;
int
_nlocal
,
_dim
;
X_FLOAT
_lo
,
_hi
;
AtomVecDPDKokkos_PackExchangeFunctor
(
const
AtomKokkos
*
atom
,
const
typename
AT
::
tdual_xfloat_2d
buf
,
typename
AT
::
tdual_int_1d
sendlist
,
typename
AT
::
tdual_int_1d
copylist
,
int
nlocal
,
int
dim
,
X_FLOAT
lo
,
X_FLOAT
hi
)
:
_x
(
atom
->
k_x
.
view
<
DeviceType
>
()),
_v
(
atom
->
k_v
.
view
<
DeviceType
>
()),
_tag
(
atom
->
k_tag
.
view
<
DeviceType
>
()),
_type
(
atom
->
k_type
.
view
<
DeviceType
>
()),
_mask
(
atom
->
k_mask
.
view
<
DeviceType
>
()),
_image
(
atom
->
k_image
.
view
<
DeviceType
>
()),
_dpdTheta
(
atom
->
k_dpdTheta
.
view
<
DeviceType
>
()),
_uCond
(
atom
->
k_uCond
.
view
<
DeviceType
>
()),
_uMech
(
atom
->
k_uMech
.
view
<
DeviceType
>
()),
_uChem
(
atom
->
k_uChem
.
view
<
DeviceType
>
()),
_uCG
(
atom
->
k_uCG
.
view
<
DeviceType
>
()),
_uCGnew
(
atom
->
k_uCGnew
.
view
<
DeviceType
>
()),
_xw
(
atom
->
k_x
.
view
<
DeviceType
>
()),
_vw
(
atom
->
k_v
.
view
<
DeviceType
>
()),
_tagw
(
atom
->
k_tag
.
view
<
DeviceType
>
()),
_typew
(
atom
->
k_type
.
view
<
DeviceType
>
()),
_maskw
(
atom
->
k_mask
.
view
<
DeviceType
>
()),
_imagew
(
atom
->
k_image
.
view
<
DeviceType
>
()),
_dpdThetaw
(
atom
->
k_dpdTheta
.
view
<
DeviceType
>
()),
_uCondw
(
atom
->
k_uCond
.
view
<
DeviceType
>
()),
_uMechw
(
atom
->
k_uMech
.
view
<
DeviceType
>
()),
_uChemw
(
atom
->
k_uChem
.
view
<
DeviceType
>
()),
_uCGw
(
atom
->
k_uCG
.
view
<
DeviceType
>
()),
_uCGneww
(
atom
->
k_uCGnew
.
view
<
DeviceType
>
()),
_sendlist
(
sendlist
.
template
view
<
DeviceType
>
()),
_copylist
(
copylist
.
template
view
<
DeviceType
>
()),
_nlocal
(
nlocal
),
_dim
(
dim
),
_lo
(
lo
),
_hi
(
hi
){
const
size_t
elements
=
17
;
const
int
maxsendlist
=
(
buf
.
template
view
<
DeviceType
>
().
dimension_0
()
*
buf
.
template
view
<
DeviceType
>
().
dimension_1
())
/
elements
;
buffer_view
<
DeviceType
>
(
_buf
,
buf
,
maxsendlist
,
elements
);
}
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
mysend
)
const
{
const
int
i
=
_sendlist
(
mysend
);
_buf
(
mysend
,
0
)
=
17
;
_buf
(
mysend
,
1
)
=
_x
(
i
,
0
);
_buf
(
mysend
,
2
)
=
_x
(
i
,
1
);
_buf
(
mysend
,
3
)
=
_x
(
i
,
2
);
_buf
(
mysend
,
4
)
=
_v
(
i
,
0
);
_buf
(
mysend
,
5
)
=
_v
(
i
,
1
);
_buf
(
mysend
,
6
)
=
_v
(
i
,
2
);
_buf
(
mysend
,
7
)
=
_tag
[
i
];
_buf
(
mysend
,
8
)
=
_type
[
i
];
_buf
(
mysend
,
9
)
=
_mask
[
i
];
_buf
(
mysend
,
10
)
=
_image
[
i
];
_buf
(
mysend
,
11
)
=
_dpdTheta
[
i
];
_buf
(
mysend
,
12
)
=
_uCond
[
i
];
_buf
(
mysend
,
13
)
=
_uMech
[
i
];
_buf
(
mysend
,
14
)
=
_uChem
[
i
];
_buf
(
mysend
,
15
)
=
_uCG
[
i
];
_buf
(
mysend
,
16
)
=
_uCGnew
[
i
];
const
int
j
=
_copylist
(
mysend
);
if
(
j
>-
1
)
{
_xw
(
i
,
0
)
=
_x
(
j
,
0
);
_xw
(
i
,
1
)
=
_x
(
j
,
1
);
_xw
(
i
,
2
)
=
_x
(
j
,
2
);
_vw
(
i
,
0
)
=
_v
(
j
,
0
);
_vw
(
i
,
1
)
=
_v
(
j
,
1
);
_vw
(
i
,
2
)
=
_v
(
j
,
2
);
_tagw
[
i
]
=
_tag
(
j
);
_typew
[
i
]
=
_type
(
j
);
_maskw
[
i
]
=
_mask
(
j
);
_imagew
[
i
]
=
_image
(
j
);
_dpdThetaw
[
i
]
=
_dpdTheta
(
j
);
_uCondw
[
i
]
=
_uCond
(
j
);
_uMechw
[
i
]
=
_uMech
(
j
);
_uChemw
[
i
]
=
_uChem
(
j
);
_uCGw
[
i
]
=
_uCG
(
j
);
_uCGneww
[
i
]
=
_uCGnew
(
j
);
}
}
};
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_exchange_kokkos
(
const
int
&
nsend
,
DAT
::
tdual_xfloat_2d
&
k_buf
,
DAT
::
tdual_int_1d
k_sendlist
,
DAT
::
tdual_int_1d
k_copylist
,
ExecutionSpace
space
,
int
dim
,
X_FLOAT
lo
,
X_FLOAT
hi
)
{
if
(
nsend
>
(
int
)
(
k_buf
.
view
<
LMPHostType
>
().
dimension_0
()
*
k_buf
.
view
<
LMPHostType
>
().
dimension_1
())
/
17
)
{
int
newsize
=
nsend
*
17
/
k_buf
.
view
<
LMPHostType
>
().
dimension_1
()
+
1
;
k_buf
.
resize
(
newsize
,
k_buf
.
view
<
LMPHostType
>
().
dimension_1
());
}
sync
(
space
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
if
(
space
==
Host
)
{
AtomVecDPDKokkos_PackExchangeFunctor
<
LMPHostType
>
f
(
atomKK
,
k_buf
,
k_sendlist
,
k_copylist
,
atom
->
nlocal
,
dim
,
lo
,
hi
);
Kokkos
::
parallel_for
(
nsend
,
f
);
LMPHostType
::
fence
();
}
else
{
AtomVecDPDKokkos_PackExchangeFunctor
<
LMPDeviceType
>
f
(
atomKK
,
k_buf
,
k_sendlist
,
k_copylist
,
atom
->
nlocal
,
dim
,
lo
,
hi
);
Kokkos
::
parallel_for
(
nsend
,
f
);
LMPDeviceType
::
fence
();
}
return
nsend
*
17
;
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_exchange
(
int
i
,
double
*
buf
)
{
sync
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
int
m
=
1
;
buf
[
m
++
]
=
h_x
(
i
,
0
);
buf
[
m
++
]
=
h_x
(
i
,
1
);
buf
[
m
++
]
=
h_x
(
i
,
2
);
buf
[
m
++
]
=
h_v
(
i
,
0
);
buf
[
m
++
]
=
h_v
(
i
,
1
);
buf
[
m
++
]
=
h_v
(
i
,
2
);
buf
[
m
++
]
=
ubuf
(
h_tag
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_image
(
i
)).
d
;
buf
[
m
++
]
=
h_dpdTheta
[
i
];
buf
[
m
++
]
=
h_uCond
[
i
];
buf
[
m
++
]
=
h_uMech
[
i
];
buf
[
m
++
]
=
h_uChem
[
i
];
buf
[
m
++
]
=
h_uCG
[
i
];
buf
[
m
++
]
=
h_uCGnew
[
i
];
if
(
atom
->
nextra_grow
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_grow
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_grow
[
iextra
]]
->
pack_exchange
(
i
,
&
buf
[
m
]);
buf
[
0
]
=
m
;
return
m
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
struct
AtomVecDPDKokkos_UnpackExchangeFunctor
{
typedef
DeviceType
device_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typename
AT
::
t_x_array
_x
;
typename
AT
::
t_v_array
_v
;
typename
AT
::
t_tagint_1d
_tag
;
typename
AT
::
t_int_1d
_type
;
typename
AT
::
t_int_1d
_mask
;
typename
AT
::
t_imageint_1d
_image
;
typename
AT
::
t_efloat_1d
_dpdTheta
;
typename
AT
::
t_efloat_1d
_uCond
;
typename
AT
::
t_efloat_1d
_uMech
;
typename
AT
::
t_efloat_1d
_uChem
;
typename
AT
::
t_efloat_1d
_uCG
;
typename
AT
::
t_efloat_1d
_uCGnew
;
typename
AT
::
t_xfloat_2d_um
_buf
;
typename
AT
::
t_int_1d
_nlocal
;
int
_dim
;
X_FLOAT
_lo
,
_hi
;
AtomVecDPDKokkos_UnpackExchangeFunctor
(
const
AtomKokkos
*
atom
,
const
typename
AT
::
tdual_xfloat_2d
buf
,
typename
AT
::
tdual_int_1d
nlocal
,
int
dim
,
X_FLOAT
lo
,
X_FLOAT
hi
)
:
_x
(
atom
->
k_x
.
view
<
DeviceType
>
()),
_v
(
atom
->
k_v
.
view
<
DeviceType
>
()),
_tag
(
atom
->
k_tag
.
view
<
DeviceType
>
()),
_type
(
atom
->
k_type
.
view
<
DeviceType
>
()),
_mask
(
atom
->
k_mask
.
view
<
DeviceType
>
()),
_image
(
atom
->
k_image
.
view
<
DeviceType
>
()),
_nlocal
(
nlocal
.
template
view
<
DeviceType
>
()),
_dim
(
dim
),
_lo
(
lo
),
_hi
(
hi
){
const
size_t
elements
=
17
;
const
int
maxsendlist
=
(
buf
.
template
view
<
DeviceType
>
().
dimension_0
()
*
buf
.
template
view
<
DeviceType
>
().
dimension_1
())
/
elements
;
buffer_view
<
DeviceType
>
(
_buf
,
buf
,
maxsendlist
,
elements
);
}
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
myrecv
)
const
{
X_FLOAT
x
=
_buf
(
myrecv
,
_dim
+
1
);
if
(
x
>=
_lo
&&
x
<
_hi
)
{
int
i
=
Kokkos
::
atomic_fetch_add
(
&
_nlocal
(
0
),
1
);
_x
(
i
,
0
)
=
_buf
(
myrecv
,
1
);
_x
(
i
,
1
)
=
_buf
(
myrecv
,
2
);
_x
(
i
,
2
)
=
_buf
(
myrecv
,
3
);
_v
(
i
,
0
)
=
_buf
(
myrecv
,
4
);
_v
(
i
,
1
)
=
_buf
(
myrecv
,
5
);
_v
(
i
,
2
)
=
_buf
(
myrecv
,
6
);
_tag
[
i
]
=
_buf
(
myrecv
,
7
);
_type
[
i
]
=
_buf
(
myrecv
,
8
);
_mask
[
i
]
=
_buf
(
myrecv
,
9
);
_image
[
i
]
=
_buf
(
myrecv
,
10
);
_dpdTheta
[
i
]
=
_buf
(
myrecv
,
11
);
_uCond
[
i
]
=
_buf
(
myrecv
,
12
);
_uMech
[
i
]
=
_buf
(
myrecv
,
13
);
_uChem
[
i
]
=
_buf
(
myrecv
,
14
);
_uCG
[
i
]
=
_buf
(
myrecv
,
15
);
_uCGnew
[
i
]
=
_buf
(
myrecv
,
16
);
}
}
};
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
unpack_exchange_kokkos
(
DAT
::
tdual_xfloat_2d
&
k_buf
,
int
nrecv
,
int
nlocal
,
int
dim
,
X_FLOAT
lo
,
X_FLOAT
hi
,
ExecutionSpace
space
)
{
if
(
space
==
Host
)
{
k_count
.
h_view
(
0
)
=
nlocal
;
AtomVecDPDKokkos_UnpackExchangeFunctor
<
LMPHostType
>
f
(
atomKK
,
k_buf
,
k_count
,
dim
,
lo
,
hi
);
Kokkos
::
parallel_for
(
nrecv
/
17
,
f
);
LMPHostType
::
fence
();
}
else
{
k_count
.
h_view
(
0
)
=
nlocal
;
k_count
.
modify
<
LMPHostType
>
();
k_count
.
sync
<
LMPDeviceType
>
();
AtomVecDPDKokkos_UnpackExchangeFunctor
<
LMPDeviceType
>
f
(
atomKK
,
k_buf
,
k_count
,
dim
,
lo
,
hi
);
Kokkos
::
parallel_for
(
nrecv
/
17
,
f
);
LMPDeviceType
::
fence
();
k_count
.
modify
<
LMPDeviceType
>
();
k_count
.
sync
<
LMPHostType
>
();
}
modified
(
space
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
return
k_count
.
h_view
(
0
);
}
/* ---------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
unpack_exchange
(
double
*
buf
)
{
int
nlocal
=
atom
->
nlocal
;
if
(
nlocal
==
nmax
)
grow
(
0
);
int
m
=
1
;
h_x
(
nlocal
,
0
)
=
buf
[
m
++
];
h_x
(
nlocal
,
1
)
=
buf
[
m
++
];
h_x
(
nlocal
,
2
)
=
buf
[
m
++
];
h_v
(
nlocal
,
0
)
=
buf
[
m
++
];
h_v
(
nlocal
,
1
)
=
buf
[
m
++
];
h_v
(
nlocal
,
2
)
=
buf
[
m
++
];
h_tag
(
nlocal
)
=
(
tagint
)
ubuf
(
buf
[
m
++
]).
i
;
h_type
(
nlocal
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_mask
(
nlocal
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_image
(
nlocal
)
=
(
imageint
)
ubuf
(
buf
[
m
++
]).
i
;
h_dpdTheta
[
nlocal
]
=
buf
[
m
++
];
h_uCond
[
nlocal
]
=
buf
[
m
++
];
h_uMech
[
nlocal
]
=
buf
[
m
++
];
h_uChem
[
nlocal
]
=
buf
[
m
++
];
h_uCG
[
nlocal
]
=
buf
[
m
++
];
h_uCGnew
[
nlocal
]
=
buf
[
m
++
];
if
(
atom
->
nextra_grow
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_grow
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_grow
[
iextra
]]
->
unpack_exchange
(
nlocal
,
&
buf
[
m
]);
modified
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
UCG_MASK
|
UCGNEW_MASK
|
DVECTOR_MASK
);
atom
->
nlocal
++
;
return
m
;
}
/* ----------------------------------------------------------------------
size of restart data for all atoms owned by this proc
include extra data stored by fixes
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
size_restart
()
{
int
i
;
int
nlocal
=
atom
->
nlocal
;
int
n
=
15
*
nlocal
;
// 11 + dpdTheta + uCond + uMech + uChem
if
(
atom
->
nextra_restart
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_restart
;
iextra
++
)
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
n
+=
modify
->
fix
[
atom
->
extra_restart
[
iextra
]]
->
size_restart
(
i
);
return
n
;
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file including extra quantities
xyz must be 1st 3 values, so that read_restart can test on them
molecular types may be negative, but write as positive
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_restart
(
int
i
,
double
*
buf
)
{
sync
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
DVECTOR_MASK
);
int
m
=
1
;
buf
[
m
++
]
=
h_x
(
i
,
0
);
buf
[
m
++
]
=
h_x
(
i
,
1
);
buf
[
m
++
]
=
h_x
(
i
,
2
);
buf
[
m
++
]
=
ubuf
(
h_tag
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_type
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_mask
(
i
)).
d
;
buf
[
m
++
]
=
ubuf
(
h_image
(
i
)).
d
;
buf
[
m
++
]
=
h_v
(
i
,
0
);
buf
[
m
++
]
=
h_v
(
i
,
1
);
buf
[
m
++
]
=
h_v
(
i
,
2
);
buf
[
m
++
]
=
h_dpdTheta
[
i
];
buf
[
m
++
]
=
h_uCond
[
i
];
buf
[
m
++
]
=
h_uMech
[
i
];
buf
[
m
++
]
=
h_uChem
[
i
];
if
(
atom
->
nextra_restart
)
for
(
int
iextra
=
0
;
iextra
<
atom
->
nextra_restart
;
iextra
++
)
m
+=
modify
->
fix
[
atom
->
extra_restart
[
iextra
]]
->
pack_restart
(
i
,
&
buf
[
m
]);
buf
[
0
]
=
m
;
return
m
;
}
/* ----------------------------------------------------------------------
unpack data for one atom from restart file including extra quantities
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
unpack_restart
(
double
*
buf
)
{
int
nlocal
=
atom
->
nlocal
;
if
(
nlocal
==
nmax
)
{
grow
(
0
);
if
(
atom
->
nextra_store
)
memory
->
grow
(
atom
->
extra
,
nmax
,
atom
->
nextra_store
,
"atom:extra"
);
}
int
m
=
1
;
h_x
(
nlocal
,
0
)
=
buf
[
m
++
];
h_x
(
nlocal
,
1
)
=
buf
[
m
++
];
h_x
(
nlocal
,
2
)
=
buf
[
m
++
];
h_tag
(
nlocal
)
=
(
tagint
)
ubuf
(
buf
[
m
++
]).
i
;
h_type
(
nlocal
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_mask
(
nlocal
)
=
(
int
)
ubuf
(
buf
[
m
++
]).
i
;
h_image
(
nlocal
)
=
(
imageint
)
ubuf
(
buf
[
m
++
]).
i
;
h_v
(
nlocal
,
0
)
=
buf
[
m
++
];
h_v
(
nlocal
,
1
)
=
buf
[
m
++
];
h_v
(
nlocal
,
2
)
=
buf
[
m
++
];
h_dpdTheta
[
nlocal
]
=
buf
[
m
++
];
h_uCond
[
nlocal
]
=
buf
[
m
++
];
h_uMech
[
nlocal
]
=
buf
[
m
++
];
h_uChem
[
nlocal
]
=
buf
[
m
++
];
double
**
extra
=
atom
->
extra
;
if
(
atom
->
nextra_store
)
{
int
size
=
static_cast
<
int
>
(
buf
[
0
])
-
m
;
for
(
int
i
=
0
;
i
<
size
;
i
++
)
extra
[
nlocal
][
i
]
=
buf
[
m
++
];
}
modified
(
Host
,
X_MASK
|
V_MASK
|
TAG_MASK
|
TYPE_MASK
|
MASK_MASK
|
IMAGE_MASK
|
DPDTHETA_MASK
|
UCOND_MASK
|
UMECH_MASK
|
UCHEM_MASK
|
DVECTOR_MASK
);
atom
->
nlocal
++
;
return
m
;
}
/* ----------------------------------------------------------------------
create one atom of itype at coord
set other values to defaults
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
create_atom
(
int
itype
,
double
*
coord
)
{
int
nlocal
=
atom
->
nlocal
;
if
(
nlocal
==
nmax
)
{
//if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]);
atomKK
->
modified
(
Host
,
ALL_MASK
);
grow
(
0
);
//if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]);
}
atomKK
->
modified
(
Host
,
ALL_MASK
);
tag
[
nlocal
]
=
0
;
type
[
nlocal
]
=
itype
;
h_x
(
nlocal
,
0
)
=
coord
[
0
];
h_x
(
nlocal
,
1
)
=
coord
[
1
];
h_x
(
nlocal
,
2
)
=
coord
[
2
];
h_mask
[
nlocal
]
=
1
;
h_image
[
nlocal
]
=
((
tagint
)
IMGMAX
<<
IMG2BITS
)
|
((
tagint
)
IMGMAX
<<
IMGBITS
)
|
IMGMAX
;
h_v
(
nlocal
,
0
)
=
0.0
;
h_v
(
nlocal
,
1
)
=
0.0
;
h_v
(
nlocal
,
2
)
=
0.0
;
h_rho
[
nlocal
]
=
0.0
;
h_dpdTheta
[
nlocal
]
=
0.0
;
h_uCond
[
nlocal
]
=
0.0
;
h_uMech
[
nlocal
]
=
0.0
;
h_uChem
[
nlocal
]
=
0.0
;
h_uCG
[
nlocal
]
=
0.0
;
h_uCGnew
[
nlocal
]
=
0.0
;
h_duChem
[
nlocal
]
=
0.0
;
//atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK|
// MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK|
// UCHEM_MASK|UCG_MASK|UCGNEW_MASK);
atom
->
nlocal
++
;
}
/* ----------------------------------------------------------------------
unpack one line from Atoms section of data file
initialize other atom quantities
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
data_atom
(
double
*
coord
,
tagint
imagetmp
,
char
**
values
)
{
int
nlocal
=
atom
->
nlocal
;
if
(
nlocal
==
nmax
)
grow
(
0
);
h_tag
[
nlocal
]
=
ATOTAGINT
(
values
[
0
]);
h_type
[
nlocal
]
=
atoi
(
values
[
1
]);
if
(
type
[
nlocal
]
<=
0
||
type
[
nlocal
]
>
atom
->
ntypes
)
error
->
one
(
FLERR
,
"Invalid atom type in Atoms section of data file"
);
h_dpdTheta
[
nlocal
]
=
atof
(
values
[
2
]);
if
(
h_dpdTheta
[
nlocal
]
<=
0
)
error
->
one
(
FLERR
,
"Internal temperature in Atoms section of date file must be > zero"
);
h_x
(
nlocal
,
0
)
=
coord
[
0
];
h_x
(
nlocal
,
1
)
=
coord
[
1
];
h_x
(
nlocal
,
2
)
=
coord
[
2
];
h_image
[
nlocal
]
=
imagetmp
;
h_mask
[
nlocal
]
=
1
;
h_v
(
nlocal
,
0
)
=
0.0
;
h_v
(
nlocal
,
1
)
=
0.0
;
h_v
(
nlocal
,
2
)
=
0.0
;
h_rho
[
nlocal
]
=
0.0
;
h_uCond
[
nlocal
]
=
0.0
;
h_uMech
[
nlocal
]
=
0.0
;
h_uChem
[
nlocal
]
=
0.0
;
h_uCG
[
nlocal
]
=
0.0
;
h_uCGnew
[
nlocal
]
=
0.0
;
atomKK
->
modified
(
Host
,
ALL_MASK
);
atom
->
nlocal
++
;
}
/* ----------------------------------------------------------------------
unpack hybrid quantities from one line in Atoms section of data file
initialize other atom quantities for this sub-style
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
data_atom_hybrid
(
int
nlocal
,
char
**
values
)
{
h_dpdTheta
(
nlocal
)
=
atof
(
values
[
0
]);
atomKK
->
modified
(
Host
,
DPDTHETA_MASK
);
return
1
;
}
/* ----------------------------------------------------------------------
pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
pack_data
(
double
**
buf
)
{
atomKK
->
sync
(
Host
,
TAG_MASK
|
TYPE_MASK
|
DPDTHETA_MASK
|
X_MASK
|
IMAGE_MASK
);
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
buf
[
i
][
0
]
=
ubuf
(
h_tag
(
i
)).
d
;
buf
[
i
][
1
]
=
ubuf
(
h_type
(
i
)).
d
;
buf
[
i
][
2
]
=
h_dpdTheta
(
i
);
buf
[
i
][
3
]
=
h_x
(
i
,
0
);
buf
[
i
][
4
]
=
h_x
(
i
,
1
);
buf
[
i
][
5
]
=
h_x
(
i
,
2
);
buf
[
i
][
6
]
=
(
h_image
[
i
]
&
IMGMASK
)
-
IMGMAX
;
buf
[
i
][
7
]
=
(
h_image
[
i
]
>>
IMGBITS
&
IMGMASK
)
-
IMGMAX
;
buf
[
i
][
8
]
=
(
h_image
[
i
]
>>
IMG2BITS
)
-
IMGMAX
;
}
}
/* ----------------------------------------------------------------------
pack hybrid atom info for data file
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
pack_data_hybrid
(
int
i
,
double
*
buf
)
{
atomKK
->
sync
(
Host
,
DPDTHETA_MASK
);
buf
[
0
]
=
h_dpdTheta
(
i
);
return
1
;
}
/* ----------------------------------------------------------------------
write atom info to data file including 3 image flags
------------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
write_data
(
FILE
*
fp
,
int
n
,
double
**
buf
)
{
for
(
int
i
=
0
;
i
<
n
;
i
++
)
fprintf
(
fp
,
TAGINT_FORMAT
" %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d
\n
"
,
(
tagint
)
ubuf
(
buf
[
i
][
0
]).
i
,(
int
)
ubuf
(
buf
[
i
][
1
]).
i
,
buf
[
i
][
2
],
buf
[
i
][
3
],
buf
[
i
][
4
],
buf
[
i
][
5
],
(
int
)
ubuf
(
buf
[
i
][
6
]).
i
,(
int
)
ubuf
(
buf
[
i
][
7
]).
i
,
(
int
)
ubuf
(
buf
[
i
][
8
]).
i
);
}
/* ----------------------------------------------------------------------
write hybrid atom info to data file
------------------------------------------------------------------------- */
int
AtomVecDPDKokkos
::
write_data_hybrid
(
FILE
*
fp
,
double
*
buf
)
{
fprintf
(
fp
,
" %-1.16e"
,
buf
[
0
]);
return
1
;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */
bigint
AtomVecDPDKokkos
::
memory_usage
()
{
bigint
bytes
=
0
;
if
(
atom
->
memcheck
(
"tag"
))
bytes
+=
memory
->
usage
(
tag
,
nmax
);
if
(
atom
->
memcheck
(
"type"
))
bytes
+=
memory
->
usage
(
type
,
nmax
);
if
(
atom
->
memcheck
(
"mask"
))
bytes
+=
memory
->
usage
(
mask
,
nmax
);
if
(
atom
->
memcheck
(
"image"
))
bytes
+=
memory
->
usage
(
image
,
nmax
);
if
(
atom
->
memcheck
(
"x"
))
bytes
+=
memory
->
usage
(
x
,
nmax
,
3
);
if
(
atom
->
memcheck
(
"v"
))
bytes
+=
memory
->
usage
(
v
,
nmax
,
3
);
if
(
atom
->
memcheck
(
"f"
))
bytes
+=
memory
->
usage
(
f
,
nmax
*
commKK
->
nthreads
,
3
);
if
(
atom
->
memcheck
(
"rho"
))
bytes
+=
memory
->
usage
(
rho
,
nmax
);
if
(
atom
->
memcheck
(
"dpdTheta"
))
bytes
+=
memory
->
usage
(
dpdTheta
,
nmax
);
if
(
atom
->
memcheck
(
"uCond"
))
bytes
+=
memory
->
usage
(
uCond
,
nmax
);
if
(
atom
->
memcheck
(
"uMech"
))
bytes
+=
memory
->
usage
(
uMech
,
nmax
);
if
(
atom
->
memcheck
(
"uChem"
))
bytes
+=
memory
->
usage
(
uChem
,
nmax
);
if
(
atom
->
memcheck
(
"uCG"
))
bytes
+=
memory
->
usage
(
uCG
,
nmax
);
if
(
atom
->
memcheck
(
"uCGnew"
))
bytes
+=
memory
->
usage
(
uCGnew
,
nmax
);
if
(
atom
->
memcheck
(
"duChem"
))
bytes
+=
memory
->
usage
(
duChem
,
nmax
);
return
bytes
;
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
sync
(
ExecutionSpace
space
,
unsigned
int
mask
)
{
if
(
space
==
Device
)
{
if
(
mask
&
X_MASK
)
atomKK
->
k_x
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
V_MASK
)
atomKK
->
k_v
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
F_MASK
)
atomKK
->
k_f
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
TAG_MASK
)
atomKK
->
k_tag
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
TYPE_MASK
)
atomKK
->
k_type
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
MASK_MASK
)
atomKK
->
k_mask
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
IMAGE_MASK
)
atomKK
->
k_image
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
DPDRHO_MASK
)
atomKK
->
k_rho
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
DPDTHETA_MASK
)
atomKK
->
k_dpdTheta
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
UCOND_MASK
)
atomKK
->
k_uCond
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
UMECH_MASK
)
atomKK
->
k_uMech
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
UCHEM_MASK
)
atomKK
->
k_uChem
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
UCG_MASK
)
atomKK
->
k_uCG
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
UCGNEW_MASK
)
atomKK
->
k_uCGnew
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
DUCHEM_MASK
)
atomKK
->
k_duChem
.
sync
<
LMPDeviceType
>
();
if
(
mask
&
DVECTOR_MASK
)
atomKK
->
k_dvector
.
sync
<
LMPDeviceType
>
();
}
else
{
if
(
mask
&
X_MASK
)
atomKK
->
k_x
.
sync
<
LMPHostType
>
();
if
(
mask
&
V_MASK
)
atomKK
->
k_v
.
sync
<
LMPHostType
>
();
if
(
mask
&
F_MASK
)
atomKK
->
k_f
.
sync
<
LMPHostType
>
();
if
(
mask
&
TAG_MASK
)
atomKK
->
k_tag
.
sync
<
LMPHostType
>
();
if
(
mask
&
TYPE_MASK
)
atomKK
->
k_type
.
sync
<
LMPHostType
>
();
if
(
mask
&
MASK_MASK
)
atomKK
->
k_mask
.
sync
<
LMPHostType
>
();
if
(
mask
&
IMAGE_MASK
)
atomKK
->
k_image
.
sync
<
LMPHostType
>
();
if
(
mask
&
DPDRHO_MASK
)
atomKK
->
k_rho
.
sync
<
LMPHostType
>
();
if
(
mask
&
DPDTHETA_MASK
)
atomKK
->
k_dpdTheta
.
sync
<
LMPHostType
>
();
if
(
mask
&
UCOND_MASK
)
atomKK
->
k_uCond
.
sync
<
LMPHostType
>
();
if
(
mask
&
UMECH_MASK
)
atomKK
->
k_uMech
.
sync
<
LMPHostType
>
();
if
(
mask
&
UCHEM_MASK
)
atomKK
->
k_uChem
.
sync
<
LMPHostType
>
();
if
(
mask
&
UCG_MASK
)
atomKK
->
k_uCG
.
sync
<
LMPHostType
>
();
if
(
mask
&
UCGNEW_MASK
)
atomKK
->
k_uCGnew
.
sync
<
LMPHostType
>
();
if
(
mask
&
DUCHEM_MASK
)
atomKK
->
k_duChem
.
sync
<
LMPHostType
>
();
if
(
mask
&
DVECTOR_MASK
)
atomKK
->
k_dvector
.
sync
<
LMPHostType
>
();
}
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
sync_overlapping_device
(
ExecutionSpace
space
,
unsigned
int
mask
)
{
if
(
space
==
Device
)
{
if
((
mask
&
X_MASK
)
&&
atomKK
->
k_x
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_x_array
>
(
atomKK
->
k_x
,
space
);
if
((
mask
&
V_MASK
)
&&
atomKK
->
k_v
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_v_array
>
(
atomKK
->
k_v
,
space
);
if
((
mask
&
F_MASK
)
&&
atomKK
->
k_f
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_f_array
>
(
atomKK
->
k_f
,
space
);
if
((
mask
&
TAG_MASK
)
&&
atomKK
->
k_tag
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_tagint_1d
>
(
atomKK
->
k_tag
,
space
);
if
((
mask
&
TYPE_MASK
)
&&
atomKK
->
k_type
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_int_1d
>
(
atomKK
->
k_type
,
space
);
if
((
mask
&
MASK_MASK
)
&&
atomKK
->
k_mask
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_int_1d
>
(
atomKK
->
k_mask
,
space
);
if
((
mask
&
IMAGE_MASK
)
&&
atomKK
->
k_image
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_imageint_1d
>
(
atomKK
->
k_image
,
space
);
if
((
mask
&
DPDRHO_MASK
)
&&
atomKK
->
k_rho
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_rho
,
space
);
if
((
mask
&
DPDTHETA_MASK
)
&&
atomKK
->
k_dpdTheta
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_dpdTheta
,
space
);
if
((
mask
&
UCOND_MASK
)
&&
atomKK
->
k_uCond
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCond
,
space
);
if
((
mask
&
UMECH_MASK
)
&&
atomKK
->
k_uMech
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uMech
,
space
);
if
((
mask
&
UCHEM_MASK
)
&&
atomKK
->
k_uChem
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uChem
,
space
);
if
((
mask
&
UCG_MASK
)
&&
atomKK
->
k_uCG
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCG
,
space
);
if
((
mask
&
UCGNEW_MASK
)
&&
atomKK
->
k_uCGnew
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCGnew
,
space
);
if
((
mask
&
DUCHEM_MASK
)
&&
atomKK
->
k_duChem
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_duChem
,
space
);
if
((
mask
&
DVECTOR_MASK
)
&&
atomKK
->
k_dvector
.
need_sync
<
LMPDeviceType
>
())
perform_async_copy
<
DAT
::
tdual_float_2d
>
(
atomKK
->
k_dvector
,
space
);
}
else
{
if
((
mask
&
X_MASK
)
&&
atomKK
->
k_x
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_x_array
>
(
atomKK
->
k_x
,
space
);
if
((
mask
&
V_MASK
)
&&
atomKK
->
k_v
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_v_array
>
(
atomKK
->
k_v
,
space
);
if
((
mask
&
F_MASK
)
&&
atomKK
->
k_f
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_f_array
>
(
atomKK
->
k_f
,
space
);
if
((
mask
&
TAG_MASK
)
&&
atomKK
->
k_tag
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_tagint_1d
>
(
atomKK
->
k_tag
,
space
);
if
((
mask
&
TYPE_MASK
)
&&
atomKK
->
k_type
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_int_1d
>
(
atomKK
->
k_type
,
space
);
if
((
mask
&
MASK_MASK
)
&&
atomKK
->
k_mask
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_int_1d
>
(
atomKK
->
k_mask
,
space
);
if
((
mask
&
IMAGE_MASK
)
&&
atomKK
->
k_image
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_imageint_1d
>
(
atomKK
->
k_image
,
space
);
if
((
mask
&
DPDRHO_MASK
)
&&
atomKK
->
k_rho
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_rho
,
space
);
if
((
mask
&
DPDTHETA_MASK
)
&&
atomKK
->
k_dpdTheta
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_dpdTheta
,
space
);
if
((
mask
&
UCOND_MASK
)
&&
atomKK
->
k_uCond
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCond
,
space
);
if
((
mask
&
UMECH_MASK
)
&&
atomKK
->
k_uMech
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uMech
,
space
);
if
((
mask
&
UCHEM_MASK
)
&&
atomKK
->
k_uChem
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uChem
,
space
);
if
((
mask
&
UCG_MASK
)
&&
atomKK
->
k_uCG
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCG
,
space
);
if
((
mask
&
UCGNEW_MASK
)
&&
atomKK
->
k_uCGnew
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_uCGnew
,
space
);
if
((
mask
&
DUCHEM_MASK
)
&&
atomKK
->
k_duChem
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_efloat_1d
>
(
atomKK
->
k_duChem
,
space
);
if
((
mask
&
DVECTOR_MASK
)
&&
atomKK
->
k_dvector
.
need_sync
<
LMPHostType
>
())
perform_async_copy
<
DAT
::
tdual_float_2d
>
(
atomKK
->
k_dvector
,
space
);
}
}
/* ---------------------------------------------------------------------- */
void
AtomVecDPDKokkos
::
modified
(
ExecutionSpace
space
,
unsigned
int
mask
)
{
if
(
space
==
Device
)
{
if
(
mask
&
X_MASK
)
atomKK
->
k_x
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
V_MASK
)
atomKK
->
k_v
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
F_MASK
)
atomKK
->
k_f
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
TAG_MASK
)
atomKK
->
k_tag
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
TYPE_MASK
)
atomKK
->
k_type
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
MASK_MASK
)
atomKK
->
k_mask
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
IMAGE_MASK
)
atomKK
->
k_image
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
DPDRHO_MASK
)
atomKK
->
k_rho
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
DPDTHETA_MASK
)
atomKK
->
k_dpdTheta
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
UCOND_MASK
)
atomKK
->
k_uCond
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
UMECH_MASK
)
atomKK
->
k_uMech
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
UCHEM_MASK
)
atomKK
->
k_uChem
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
UCG_MASK
)
atomKK
->
k_uCG
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
UCGNEW_MASK
)
atomKK
->
k_uCGnew
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
DUCHEM_MASK
)
atomKK
->
k_duChem
.
modify
<
LMPDeviceType
>
();
if
(
mask
&
DVECTOR_MASK
)
atomKK
->
k_dvector
.
modify
<
LMPDeviceType
>
();
}
else
{
if
(
mask
&
X_MASK
)
atomKK
->
k_x
.
modify
<
LMPHostType
>
();
if
(
mask
&
V_MASK
)
atomKK
->
k_v
.
modify
<
LMPHostType
>
();
if
(
mask
&
F_MASK
)
atomKK
->
k_f
.
modify
<
LMPHostType
>
();
if
(
mask
&
TAG_MASK
)
atomKK
->
k_tag
.
modify
<
LMPHostType
>
();
if
(
mask
&
TYPE_MASK
)
atomKK
->
k_type
.
modify
<
LMPHostType
>
();
if
(
mask
&
MASK_MASK
)
atomKK
->
k_mask
.
modify
<
LMPHostType
>
();
if
(
mask
&
IMAGE_MASK
)
atomKK
->
k_image
.
modify
<
LMPHostType
>
();
if
(
mask
&
DPDRHO_MASK
)
atomKK
->
k_rho
.
modify
<
LMPHostType
>
();
if
(
mask
&
DPDTHETA_MASK
)
atomKK
->
k_dpdTheta
.
modify
<
LMPHostType
>
();
if
(
mask
&
UCOND_MASK
)
atomKK
->
k_uCond
.
modify
<
LMPHostType
>
();
if
(
mask
&
UMECH_MASK
)
atomKK
->
k_uMech
.
modify
<
LMPHostType
>
();
if
(
mask
&
UCHEM_MASK
)
atomKK
->
k_uChem
.
modify
<
LMPHostType
>
();
if
(
mask
&
UCG_MASK
)
atomKK
->
k_uCG
.
modify
<
LMPHostType
>
();
if
(
mask
&
UCGNEW_MASK
)
atomKK
->
k_uCGnew
.
modify
<
LMPHostType
>
();
if
(
mask
&
DUCHEM_MASK
)
atomKK
->
k_duChem
.
modify
<
LMPHostType
>
();
if
(
mask
&
DVECTOR_MASK
)
atomKK
->
k_dvector
.
modify
<
LMPHostType
>
();
}
}
Event Timeline
Log In to Comment