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lal_base_charge.cpp
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text/x-c++
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Tue, Oct 8, 17:04 (2 d)
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rLAMMPS lammps
lal_base_charge.cpp
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/***************************************************************************
base_charge.cpp
-------------------
W. Michael Brown (ORNL)
Base class for pair styles needing per-particle data for position,
charge, and type.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#include "lal_base_charge.h"
using
namespace
LAMMPS_AL
;
#define BaseChargeT BaseCharge<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
global_device
;
template
<
class
numtyp
,
class
acctyp
>
BaseChargeT
::
BaseCharge
()
:
_compiled
(
false
),
_max_bytes
(
0
)
{
device
=&
global_device
;
ans
=
new
Answer
<
numtyp
,
acctyp
>
();
nbor
=
new
Neighbor
();
}
template
<
class
numtyp
,
class
acctyp
>
BaseChargeT
::~
BaseCharge
()
{
delete
ans
;
delete
nbor
;
}
template
<
class
numtyp
,
class
acctyp
>
int
BaseChargeT
::
bytes_per_atom_atomic
(
const
int
max_nbors
)
const
{
return
device
->
atom
.
bytes_per_atom
()
+
ans
->
bytes_per_atom
()
+
nbor
->
bytes_per_atom
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
BaseChargeT
::
init_atomic
(
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
_screen
,
const
void
*
pair_program
,
const
char
*
k_name
)
{
screen
=
_screen
;
int
gpu_nbor
=
0
;
if
(
device
->
gpu_mode
()
==
Device
<
numtyp
,
acctyp
>::
GPU_NEIGH
)
gpu_nbor
=
1
;
else
if
(
device
->
gpu_mode
()
==
Device
<
numtyp
,
acctyp
>::
GPU_HYB_NEIGH
)
gpu_nbor
=
2
;
int
_gpu_host
=
0
;
int
host_nlocal
=
hd_balancer
.
first_host_count
(
nlocal
,
gpu_split
,
gpu_nbor
);
if
(
host_nlocal
>
0
)
_gpu_host
=
1
;
_threads_per_atom
=
device
->
threads_per_charge
();
if
(
_threads_per_atom
>
1
&&
gpu_nbor
==
0
)
{
nbor
->
packing
(
true
);
_nbor_data
=&
(
nbor
->
dev_packed
);
}
else
_nbor_data
=&
(
nbor
->
dev_nbor
);
int
success
=
device
->
init
(
*
ans
,
true
,
false
,
nlocal
,
host_nlocal
,
nall
,
nbor
,
maxspecial
,
_gpu_host
,
max_nbors
,
cell_size
,
false
,
_threads_per_atom
);
if
(
success
!=
0
)
return
success
;
ucl_device
=
device
->
gpu
;
atom
=&
device
->
atom
;
_block_size
=
device
->
pair_block_size
();
_block_bio_size
=
device
->
block_bio_pair
();
compile_kernels
(
*
ucl_device
,
pair_program
,
k_name
);
// Initialize host-device load balancer
hd_balancer
.
init
(
device
,
gpu_nbor
,
gpu_split
);
// Initialize timers for the selected GPU
time_pair
.
init
(
*
ucl_device
);
time_pair
.
zero
();
pos_tex
.
bind_float
(
atom
->
x
,
4
);
q_tex
.
bind_float
(
atom
->
q
,
1
);
_max_an_bytes
=
ans
->
gpu_bytes
()
+
nbor
->
gpu_bytes
();
return
success
;
}
template
<
class
numtyp
,
class
acctyp
>
void
BaseChargeT
::
estimate_gpu_overhead
()
{
device
->
estimate_gpu_overhead
(
1
,
_gpu_overhead
,
_driver_overhead
);
}
template
<
class
numtyp
,
class
acctyp
>
void
BaseChargeT
::
clear_atomic
()
{
// Output any timing information
acc_timers
();
double
avg_split
=
hd_balancer
.
all_avg_split
();
_gpu_overhead
*=
hd_balancer
.
timestep
();
_driver_overhead
*=
hd_balancer
.
timestep
();
device
->
output_times
(
time_pair
,
*
ans
,
*
nbor
,
avg_split
,
_max_bytes
+
_max_an_bytes
,
_gpu_overhead
,
_driver_overhead
,
_threads_per_atom
,
screen
);
if
(
_compiled
)
{
k_pair_fast
.
clear
();
k_pair
.
clear
();
delete
pair_program
;
_compiled
=
false
;
}
time_pair
.
clear
();
hd_balancer
.
clear
();
nbor
->
clear
();
ans
->
clear
();
device
->
clear
();
}
// ---------------------------------------------------------------------------
// Copy neighbor list from host
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
int
*
BaseChargeT
::
reset_nbors
(
const
int
nall
,
const
int
inum
,
int
*
ilist
,
int
*
numj
,
int
**
firstneigh
,
bool
&
success
)
{
success
=
true
;
int
mn
=
nbor
->
max_nbor_loop
(
inum
,
numj
,
ilist
);
resize_atom
(
inum
,
nall
,
success
);
resize_local
(
inum
,
mn
,
success
);
if
(
!
success
)
return
NULL
;
nbor
->
get_host
(
inum
,
ilist
,
numj
,
firstneigh
,
block_size
());
double
bytes
=
ans
->
gpu_bytes
()
+
nbor
->
gpu_bytes
();
if
(
bytes
>
_max_an_bytes
)
_max_an_bytes
=
bytes
;
return
ilist
;
}
// ---------------------------------------------------------------------------
// Build neighbor list on device
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
inline
void
BaseChargeT
::
build_nbor_list
(
const
int
inum
,
const
int
host_inum
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
sublo
,
double
*
subhi
,
tagint
*
tag
,
int
**
nspecial
,
tagint
**
special
,
bool
&
success
)
{
success
=
true
;
resize_atom
(
inum
,
nall
,
success
);
resize_local
(
inum
,
host_inum
,
nbor
->
max_nbors
(),
success
);
if
(
!
success
)
return
;
atom
->
cast_copy_x
(
host_x
,
host_type
);
int
mn
;
nbor
->
build_nbor_list
(
host_x
,
inum
,
host_inum
,
nall
,
*
atom
,
sublo
,
subhi
,
tag
,
nspecial
,
special
,
success
,
mn
);
double
bytes
=
ans
->
gpu_bytes
()
+
nbor
->
gpu_bytes
();
if
(
bytes
>
_max_an_bytes
)
_max_an_bytes
=
bytes
;
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then calculate forces, virials,..
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
BaseChargeT
::
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
*
host_q
,
const
int
nlocal
,
double
*
boxlo
,
double
*
prd
)
{
acc_timers
();
if
(
inum_full
==
0
)
{
host_start
=
0
;
// Make sure textures are correct if realloc by a different hybrid style
resize_atom
(
0
,
nall
,
success
);
zero_timers
();
return
;
}
int
ago
=
hd_balancer
.
ago_first
(
f_ago
);
int
inum
=
hd_balancer
.
balance
(
ago
,
inum_full
,
cpu_time
);
ans
->
inum
(
inum
);
host_start
=
inum
;
if
(
ago
==
0
)
{
reset_nbors
(
nall
,
inum
,
ilist
,
numj
,
firstneigh
,
success
);
if
(
!
success
)
return
;
}
atom
->
cast_x_data
(
host_x
,
host_type
);
atom
->
cast_q_data
(
host_q
);
hd_balancer
.
start_timer
();
atom
->
add_x_data
(
host_x
,
host_type
);
atom
->
add_q_data
();
device
->
precompute
(
f_ago
,
nlocal
,
nall
,
host_x
,
host_type
,
success
,
host_q
,
boxlo
,
prd
);
loop
(
eflag
,
vflag
);
ans
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
,
ilist
);
device
->
add_ans_object
(
ans
);
hd_balancer
.
stop_timer
();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary and then compute forces, virials, energies
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
int
**
BaseChargeT
::
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
*
host_q
,
double
*
boxlo
,
double
*
prd
)
{
acc_timers
();
if
(
inum_full
==
0
)
{
host_start
=
0
;
// Make sure textures are correct if realloc by a different hybrid style
resize_atom
(
0
,
nall
,
success
);
zero_timers
();
return
NULL
;
}
hd_balancer
.
balance
(
cpu_time
);
int
inum
=
hd_balancer
.
get_gpu_count
(
ago
,
inum_full
);
ans
->
inum
(
inum
);
host_start
=
inum
;
// Build neighbor list on GPU if necessary
if
(
ago
==
0
)
{
build_nbor_list
(
inum
,
inum_full
-
inum
,
nall
,
host_x
,
host_type
,
sublo
,
subhi
,
tag
,
nspecial
,
special
,
success
);
if
(
!
success
)
return
NULL
;
atom
->
cast_q_data
(
host_q
);
hd_balancer
.
start_timer
();
}
else
{
atom
->
cast_x_data
(
host_x
,
host_type
);
atom
->
cast_q_data
(
host_q
);
hd_balancer
.
start_timer
();
atom
->
add_x_data
(
host_x
,
host_type
);
}
atom
->
add_q_data
();
*
ilist
=
nbor
->
host_ilist
.
begin
();
*
jnum
=
nbor
->
host_acc
.
begin
();
device
->
precompute
(
ago
,
inum_full
,
nall
,
host_x
,
host_type
,
success
,
host_q
,
boxlo
,
prd
);
loop
(
eflag
,
vflag
);
ans
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
);
device
->
add_ans_object
(
ans
);
hd_balancer
.
stop_timer
();
return
nbor
->
host_jlist
.
begin
()
-
host_start
;
}
template
<
class
numtyp
,
class
acctyp
>
double
BaseChargeT
::
host_memory_usage_atomic
()
const
{
return
device
->
atom
.
host_memory_usage
()
+
nbor
->
host_memory_usage
()
+
4
*
sizeof
(
numtyp
)
+
sizeof
(
BaseCharge
<
numtyp
,
acctyp
>
);
}
template
<
class
numtyp
,
class
acctyp
>
void
BaseChargeT
::
compile_kernels
(
UCL_Device
&
dev
,
const
void
*
pair_str
,
const
char
*
kname
)
{
if
(
_compiled
)
return
;
std
::
string
s_fast
=
std
::
string
(
kname
)
+
"_fast"
;
pair_program
=
new
UCL_Program
(
dev
);
pair_program
->
load_string
(
pair_str
,
device
->
compile_string
().
c_str
());
k_pair_fast
.
set_function
(
*
pair_program
,
s_fast
.
c_str
());
k_pair
.
set_function
(
*
pair_program
,
kname
);
pos_tex
.
get_texture
(
*
pair_program
,
"pos_tex"
);
q_tex
.
get_texture
(
*
pair_program
,
"q_tex"
);
_compiled
=
true
;
}
template
class
BaseCharge
<
PRECISION
,
ACC_PRECISION
>
;
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