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charge_gpu_memory.cpp
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rLAMMPS lammps
charge_gpu_memory.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Charge/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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#include "charge_gpu_memory.h"
#define ChargeGPUMemoryT ChargeGPUMemory<numtyp, acctyp>
extern
PairGPUDevice
<
PRECISION
,
ACC_PRECISION
>
pair_gpu_device
;
template
<
class
numtyp
,
class
acctyp
>
ChargeGPUMemoryT
::
ChargeGPUMemory
()
:
_compiled
(
false
),
_max_bytes
(
0
)
{
device
=&
pair_gpu_device
;
}
template
<
class
numtyp
,
class
acctyp
>
ChargeGPUMemoryT
::~
ChargeGPUMemory
()
{
}
template
<
class
numtyp
,
class
acctyp
>
int
ChargeGPUMemoryT
::
bytes_per_atom_atomic
(
const
int
max_nbors
)
const
{
return
device
->
atom
.
bytes_per_atom
()
+
device
->
nbor
.
bytes_per_atom
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
bool
ChargeGPUMemoryT
::
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
char
*
pair_program
)
{
nbor_time_avail
=
false
;
screen
=
_screen
;
bool
gpu_nbor
=
false
;
if
(
device
->
gpu_mode
()
==
PairGPUDevice
<
numtyp
,
acctyp
>::
GPU_NEIGH
)
gpu_nbor
=
true
;
int
_gpu_host
=
0
;
int
host_nlocal
=
hd_balancer
.
first_host_count
(
nlocal
,
gpu_nbor
,
gpu_split
);
if
(
host_nlocal
>
0
)
_gpu_host
=
1
;
if
(
!
device
->
init
(
true
,
false
,
nlocal
,
host_nlocal
,
nall
,
maxspecial
,
gpu_nbor
,
_gpu_host
,
max_nbors
,
cell_size
,
false
))
return
false
;
ucl_device
=
device
->
gpu
;
atom
=&
device
->
atom
;
nbor
=&
device
->
nbor
;
_block_size
=
BLOCK_1D
;
if
(
static_cast
<
size_t
>
(
_block_size
)
>
ucl_device
->
group_size
())
_block_size
=
ucl_device
->
group_size
();
compile_kernels
(
*
ucl_device
,
pair_program
);
// Initialize host-device load balancer
hd_balancer
.
init
(
device
,
gpu_split
);
// Initialize timers for the selected GPU
time_pair
.
init
(
*
ucl_device
);
time_pair
.
zero
();
pos_tex
.
bind_float
(
atom
->
dev_x
,
4
);
q_tex
.
bind_float
(
atom
->
dev_q
,
1
);
_max_an_bytes
=
atom
->
gpu_bytes
()
+
nbor
->
gpu_bytes
();
return
true
;
}
template
<
class
numtyp
,
class
acctyp
>
void
ChargeGPUMemoryT
::
clear_atomic
()
{
// Output any timing information
acc_timers
();
double
avg_split
=
hd_balancer
.
all_avg_split
();
device
->
output_times
(
time_pair
,
avg_split
,
_max_bytes
+
_max_an_bytes
,
screen
);
if
(
_compiled
)
{
k_pair_fast
.
clear
();
k_pair
.
clear
();
delete
pair_program
;
_compiled
=
false
;
}
time_pair
.
clear
();
hd_balancer
.
clear
();
device
->
clear
();
}
// ---------------------------------------------------------------------------
// Copy neighbor list from host
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
int
*
ChargeGPUMemoryT
::
reset_nbors
(
const
int
nall
,
const
int
inum
,
int
*
ilist
,
int
*
numj
,
int
**
firstneigh
,
bool
&
success
)
{
success
=
true
;
nbor_time_avail
=
true
;
int
mn
=
nbor
->
max_nbor_loop
(
inum
,
numj
);
resize_atom
(
inum
,
nall
,
success
);
resize_local
(
inum
,
mn
,
success
);
if
(
!
success
)
return
false
;
nbor
->
get_host
(
inum
,
ilist
,
numj
,
firstneigh
,
block_size
());
double
bytes
=
atom
->
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
ChargeGPUMemoryT
::
build_nbor_list
(
const
int
inum
,
const
int
host_inum
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
boxlo
,
double
*
boxhi
,
int
*
tag
,
int
**
nspecial
,
int
**
special
,
bool
&
success
)
{
nbor_time_avail
=
true
;
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
(
inum
,
host_inum
,
nall
,
*
atom
,
boxlo
,
boxhi
,
tag
,
nspecial
,
special
,
success
,
mn
);
double
bytes
=
atom
->
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
ChargeGPUMemoryT
::
compute
(
const
int
timestep
,
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
)
{
acc_timers
();
if
(
inum_full
==
0
)
{
zero_timers
();
return
;
}
int
ago
=
hd_balancer
.
ago_first
(
f_ago
);
int
inum
=
hd_balancer
.
balance
(
timestep
,
ago
,
inum_full
,
cpu_time
,
nbor
->
gpu_nbor
());
atom
->
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_other_data
();
loop
(
eflag
,
vflag
);
atom
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
,
ilist
);
hd_balancer
.
stop_timer
();
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary and then compute forces, virials, energies
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
int
*
ChargeGPUMemoryT
::
compute
(
const
int
timestep
,
const
int
ago
,
const
int
inum_full
,
const
int
nall
,
double
**
host_x
,
int
*
host_type
,
double
*
boxlo
,
double
*
boxhi
,
int
*
tag
,
int
**
nspecial
,
int
**
special
,
const
bool
eflag
,
const
bool
vflag
,
const
bool
eatom
,
const
bool
vatom
,
int
&
host_start
,
const
double
cpu_time
,
bool
&
success
,
double
*
host_q
)
{
acc_timers
();
if
(
inum_full
==
0
)
{
zero_timers
();
return
NULL
;
}
hd_balancer
.
balance
(
cpu_time
,
nbor
->
gpu_nbor
());
int
inum
=
hd_balancer
.
get_gpu_count
(
timestep
,
ago
,
inum_full
);
atom
->
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
,
boxlo
,
boxhi
,
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_other_data
();
loop
(
eflag
,
vflag
);
atom
->
copy_answers
(
eflag
,
vflag
,
eatom
,
vatom
);
hd_balancer
.
stop_timer
();
return
device
->
nbor
.
host_nbor
.
begin
();
}
template
<
class
numtyp
,
class
acctyp
>
double
ChargeGPUMemoryT
::
host_memory_usage_atomic
()
const
{
return
device
->
atom
.
host_memory_usage
()
+
device
->
nbor
.
host_memory_usage
()
+
4
*
sizeof
(
numtyp
)
+
sizeof
(
ChargeGPUMemory
<
numtyp
,
acctyp
>
);
}
template
<
class
numtyp
,
class
acctyp
>
void
ChargeGPUMemoryT
::
compile_kernels
(
UCL_Device
&
dev
,
const
char
*
pair_str
)
{
if
(
_compiled
)
return
;
std
::
string
flags
=
"-cl-fast-relaxed-math -cl-mad-enable "
+
std
::
string
(
OCL_PRECISION_COMPILE
);
pair_program
=
new
UCL_Program
(
dev
);
pair_program
->
load_string
(
pair_str
,
flags
.
c_str
());
k_pair_fast
.
set_function
(
*
pair_program
,
"kernel_pair_fast"
);
k_pair
.
set_function
(
*
pair_program
,
"kernel_pair"
);
pos_tex
.
get_texture
(
*
pair_program
,
"pos_tex"
);
q_tex
.
get_texture
(
*
pair_program
,
"q_tex"
);
_compiled
=
true
;
}
template
class
ChargeGPUMemory
<
PRECISION
,
ACC_PRECISION
>
;
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