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lal_born.cpp
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rLAMMPS lammps
lal_born.cpp
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/***************************************************************************
born.cpp
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the born pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "born_cl.h"
#elif defined(USE_CUDART)
const
char
*
born
=
0
;
#else
#include "born_cubin.h"
#endif
#include "lal_born.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define BornT Born<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
BornT
::
Born
()
:
BaseAtomic
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
BornT
::~
Born
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
BornT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
BornT
::
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
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
born
,
"k_born"
);
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_pack2
(
ntypes
,
lj_types
,
cutsq_sigma
,
host_write
,
host_cutsq
,
host_sigma
);
UCL_H_Vec
<
double
>
dview
;
sp_lj
.
alloc
(
4
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
dview
.
view
(
host_special_lj
,
4
,
*
(
this
->
ucl_device
));
ucl_copy
(
sp_lj
,
dview
,
false
);
_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
BornT
::
reinit
(
const
int
ntypes
,
double
**
host_rhoinv
,
double
**
host_born1
,
double
**
host_born2
,
double
**
host_born3
,
double
**
host_a
,
double
**
host_c
,
double
**
host_d
,
double
**
host_offset
)
{
// 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
;
this
->
atom
->
type_pack4
(
ntypes
,
_lj_types
,
coeff1
,
host_write
,
host_rhoinv
,
host_born1
,
host_born2
,
host_born3
);
this
->
atom
->
type_pack4
(
ntypes
,
_lj_types
,
coeff2
,
host_write
,
host_a
,
host_c
,
host_d
,
host_offset
);
}
template
<
class
numtyp
,
class
acctyp
>
void
BornT
::
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
BornT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
Born
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
BornT
::
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
,
&
cutsq_sigma
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
}
else
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
coeff1
,
&
coeff2
,
&
cutsq_sigma
,
&
_lj_types
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
}
this
->
time_pair
.
stop
();
}
template
class
Born
<
PRECISION
,
ACC_PRECISION
>
;
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