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lal_yukawa_colloid.cpp
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rLAMMPS lammps
lal_yukawa_colloid.cpp
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/***************************************************************************
yukawa_colloid.cpp
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the yukawa/colloid pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "yukawa_colloid_cl.h"
#elif defined(USE_CUDART)
const
char
*
yukawa_colloid
=
0
;
#else
#include "yukawa_colloid_cubin.h"
#endif
#include "lal_yukawa_colloid.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define YukawaColloidT YukawaColloid<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
YukawaColloidT
::
YukawaColloid
()
:
BaseAtomic
<
numtyp
,
acctyp
>
(),
_max_rad_size
(
0
),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
YukawaColloidT
::~
YukawaColloid
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
YukawaColloidT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
YukawaColloidT
::
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
**
host_a
,
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
,
const
double
kappa
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
yukawa_colloid
,
"k_yukawa_colloid"
);
if
(
success
!=
0
)
return
success
;
if
(
this
->
ucl_device
->
shared_memory
()
&&
sizeof
(
numtyp
)
==
sizeof
(
double
))
_shared_view
=
true
;
else
_shared_view
=
false
;
// allocate rad
int
ef_nall
=
nall
;
if
(
ef_nall
==
0
)
ef_nall
=
2000
;
_max_rad_size
=
static_cast
<
int
>
(
static_cast
<
double
>
(
ef_nall
)
*
1.10
);
if
(
_shared_view
==
false
)
c_rad
.
alloc
(
_max_rad_size
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
,
UCL_READ_ONLY
);
rad_tex
.
get_texture
(
*
(
this
->
pair_program
),
"rad_tex"
);
rad_tex
.
bind_float
(
c_rad
,
1
);
// 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
;
_kappa
=
kappa
;
// 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
*
32
;
i
++
)
host_write
[
i
]
=
(
numtyp
)
0.0
;
coeff
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
coeff
,
host_write
,
host_a
,
host_offset
,
host_cutsq
);
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
=
coeff
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
YukawaColloidT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
coeff
.
clear
();
sp_lj
.
clear
();
c_rad
.
clear
();
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
YukawaColloidT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
YukawaColloid
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then compute atom energies/forces
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
YukawaColloidT
::
compute
(
const
int
f_ago
,
const
int
inum_full
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
int
*
ilist
,
int
*
numj
,
int
**
firstneigh
,
const
bool
eflag
,
const
bool
vflag
,
const
bool
eatom
,
const
bool
vatom
,
int
&
host_start
,
const
double
cpu_time
,
bool
&
success
,
double
*
rad
)
{
this
->
acc_timers
();
// ------------------- Resize rad array --------------------------
if
(
nall
>
_max_rad_size
)
{
_max_rad_size
=
static_cast
<
int
>
(
static_cast
<
double
>
(
nall
)
*
1.10
);
if
(
_shared_view
==
false
)
{
c_rad
.
resize
(
_max_rad_size
);
rad_tex
.
bind_float
(
c_rad
,
1
);
}
}
// ----------------------------------------------------------------
if
(
inum_full
==
0
)
{
host_start
=
0
;
// Make sure textures are correct if realloc by a different hybrid style
this
->
resize_atom
(
0
,
nall
,
success
);
this
->
zero_timers
();
return
;
}
int
ago
=
this
->
hd_balancer
.
ago_first
(
f_ago
);
int
inum
=
this
->
hd_balancer
.
balance
(
ago
,
inum_full
,
cpu_time
);
this
->
ans
->
inum
(
inum
);
host_start
=
inum
;
// -----------------------------------------------------------------
if
(
ago
==
0
)
{
this
->
reset_nbors
(
nall
,
inum
,
ilist
,
numj
,
firstneigh
,
success
);
if
(
!
success
)
return
;
}
this
->
atom
->
cast_x_data
(
host_x
,
host_type
);
this
->
cast_rad_data
(
rad
);
this
->
hd_balancer
.
start_timer
();
this
->
atom
->
add_x_data
(
host_x
,
host_type
);
this
->
add_rad_data
();
this
->
loop
(
eflag
,
vflag
);
this
->
ans
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
,
ilist
);
this
->
device
->
add_ans_object
(
this
->
ans
);
this
->
hd_balancer
.
stop_timer
();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU and then compute per-atom densities
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
int
**
YukawaColloidT
::
compute
(
const
int
ago
,
const
int
inum_full
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
sublo
,
double
*
subhi
,
tagint
*
tag
,
int
**
nspecial
,
tagint
**
special
,
const
bool
eflag
,
const
bool
vflag
,
const
bool
eatom
,
const
bool
vatom
,
int
&
host_start
,
int
**
ilist
,
int
**
jnum
,
const
double
cpu_time
,
bool
&
success
,
double
*
rad
)
{
this
->
acc_timers
();
// ------------------- Resize rad array ----------------------------
if
(
nall
>
_max_rad_size
)
{
_max_rad_size
=
static_cast
<
int
>
(
static_cast
<
double
>
(
nall
)
*
1.10
);
if
(
_shared_view
==
false
)
{
c_rad
.
resize
(
_max_rad_size
);
rad_tex
.
bind_float
(
c_rad
,
1
);
}
}
// -----------------------------------------------------------------
if
(
inum_full
==
0
)
{
host_start
=
0
;
// Make sure textures are correct if realloc by a different hybrid style
this
->
resize_atom
(
0
,
nall
,
success
);
this
->
zero_timers
();
return
NULL
;
}
// load balance, returning the atom count on the device (inum)
this
->
hd_balancer
.
balance
(
cpu_time
);
int
inum
=
this
->
hd_balancer
.
get_gpu_count
(
ago
,
inum_full
);
this
->
ans
->
inum
(
inum
);
host_start
=
inum
;
// Build neighbor list on GPU if necessary
if
(
ago
==
0
)
{
this
->
build_nbor_list
(
inum
,
inum_full
-
inum
,
nall
,
host_x
,
host_type
,
sublo
,
subhi
,
tag
,
nspecial
,
special
,
success
);
if
(
!
success
)
return
NULL
;
this
->
cast_rad_data
(
rad
);
this
->
hd_balancer
.
start_timer
();
}
else
{
this
->
atom
->
cast_x_data
(
host_x
,
host_type
);
this
->
cast_rad_data
(
rad
);
this
->
hd_balancer
.
start_timer
();
this
->
atom
->
add_x_data
(
host_x
,
host_type
);
}
this
->
add_rad_data
();
*
ilist
=
this
->
nbor
->
host_ilist
.
begin
();
*
jnum
=
this
->
nbor
->
host_acc
.
begin
();
this
->
loop
(
eflag
,
vflag
);
this
->
ans
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
);
this
->
device
->
add_ans_object
(
this
->
ans
);
this
->
hd_balancer
.
stop_timer
();
return
this
->
nbor
->
host_jlist
.
begin
()
-
host_start
;
}
// ---------------------------------------------------------------------------
// Calculate per-atom energies and forces
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
YukawaColloidT
::
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
,
&
c_rad
,
&
coeff
,
&
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
,
&
_kappa
);
}
else
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
c_rad
,
&
coeff
,
&
_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
,
&
_kappa
);
}
this
->
time_pair
.
stop
();
}
template
class
YukawaColloid
<
PRECISION
,
ACC_PRECISION
>
;
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