Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86553407
lal_born_coul_wolf.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
Mon, Oct 7, 04:35
Size
6 KB
Mime Type
text/x-c++
Expires
Wed, Oct 9, 04:35 (2 d)
Engine
blob
Format
Raw Data
Handle
21326271
Attached To
rLAMMPS lammps
lal_born_coul_wolf.cpp
View Options
/***************************************************************************
born_coul_wolf.cpp
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the born/coul/wolf pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "born_coul_wolf_cl.h"
#elif defined(USE_CUDART)
const
char
*
born_coul_wolf
=
0
;
#else
#include "born_coul_wolf_cubin.h"
#endif
#include "lal_born_coul_wolf.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define BornCoulWolfT BornCoulWolf<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
BornCoulWolfT
::
BornCoulWolf
()
:
BaseCharge
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
BornCoulWolfT
::~
BornCoulWolfT
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
BornCoulWolfT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
BornCoulWolfT
::
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
**
host_rhoinv
,
double
**
host_born1
,
double
**
host_born2
,
double
**
host_born3
,
double
**
host_a
,
double
**
host_c
,
double
**
host_d
,
double
**
host_sigma
,
double
**
host_offset
,
double
*
host_special_lj
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
_screen
,
double
**
host_cut_ljsq
,
const
double
host_cut_coulsq
,
double
*
host_special_coul
,
const
double
qqrd2e
,
const
double
alf
,
const
double
e_shift
,
const
double
f_shift
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
born_coul_wolf
,
"k_born_wolf"
);
if
(
success
!=
0
)
return
success
;
// If atom type constants fit in shared memory use fast kernel
int
lj_types
=
ntypes
;
shared_types
=
false
;
int
max_shared_types
=
this
->
device
->
max_shared_types
();
if
(
lj_types
<=
max_shared_types
&&
this
->
_block_size
>=
max_shared_types
)
{
lj_types
=
max_shared_types
;
shared_types
=
true
;
}
_lj_types
=
lj_types
;
// Allocate a host write buffer for data initialization
UCL_H_Vec
<
numtyp
>
host_write
(
lj_types
*
lj_types
*
32
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
lj_types
*
lj_types
;
i
++
)
host_write
[
i
]
=
0.0
;
coeff1
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
coeff1
,
host_write
,
host_rhoinv
,
host_born1
,
host_born2
,
host_born3
);
coeff2
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
coeff2
,
host_write
,
host_a
,
host_c
,
host_d
,
host_offset
);
cutsq_sigma
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
cutsq_sigma
,
host_write
,
host_cutsq
,
host_cut_ljsq
,
host_sigma
);
sp_lj
.
alloc
(
8
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
4
;
i
++
)
{
host_write
[
i
]
=
host_special_lj
[
i
];
host_write
[
i
+
4
]
=
host_special_coul
[
i
];
}
ucl_copy
(
sp_lj
,
host_write
,
8
,
false
);
_cut_coulsq
=
host_cut_coulsq
;
_qqrd2e
=
qqrd2e
;
_alf
=
alf
;
_e_shift
=
e_shift
;
_f_shift
=
f_shift
;
_allocated
=
true
;
this
->
_max_bytes
=
coeff1
.
row_bytes
()
+
coeff2
.
row_bytes
()
+
cutsq_sigma
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
BornCoulWolfT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
coeff1
.
clear
();
coeff2
.
clear
();
cutsq_sigma
.
clear
();
sp_lj
.
clear
();
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
BornCoulWolfT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
BornCoulWolf
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
BornCoulWolfT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
)
{
// Compute the block size and grid size to keep all cores busy
const
int
BX
=
this
->
block_size
();
int
eflag
,
vflag
;
if
(
_eflag
)
eflag
=
1
;
else
eflag
=
0
;
if
(
_vflag
)
vflag
=
1
;
else
vflag
=
0
;
int
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
this
->
_threads_per_atom
)));
int
ainum
=
this
->
ans
->
inum
();
int
nbor_pitch
=
this
->
nbor
->
nbor_pitch
();
this
->
time_pair
.
start
();
if
(
shared_types
)
{
this
->
k_pair_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_fast
.
run
(
&
this
->
atom
->
x
,
&
coeff1
,
&
coeff2
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
atom
->
q
,
&
cutsq_sigma
,
&
_cut_coulsq
,
&
_qqrd2e
,
&
_alf
,
&
_e_shift
,
&
_f_shift
,
&
this
->
_threads_per_atom
);
}
else
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
coeff1
,
&
coeff2
,
&
_lj_types
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
atom
->
q
,
&
cutsq_sigma
,
&
_cut_coulsq
,
&
_qqrd2e
,
&
_alf
,
&
_e_shift
,
&
_f_shift
,
&
this
->
_threads_per_atom
);
}
this
->
time_pair
.
stop
();
}
template
class
BornCoulWolf
<
PRECISION
,
ACC_PRECISION
>
;
Event Timeline
Log In to Comment