Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F68938247
lal_born_coul_wolf_ext.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
Sat, Jun 29, 13:57
Size
5 KB
Mime Type
text/x-c
Expires
Mon, Jul 1, 13:57 (2 d)
Engine
blob
Format
Raw Data
Handle
18650464
Attached To
rLAMMPS lammps
lal_born_coul_wolf_ext.cpp
View Options
/***************************************************************************
born_coul_wolf_ext.cpp
-------------------
Trung Dac Nguyen (ORNL)
Functions for LAMMPS access to born/coul/wolf acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_born_coul_wolf.h"
using
namespace
std
;
using
namespace
LAMMPS_AL
;
static
BornCoulWolf
<
PRECISION
,
ACC_PRECISION
>
BORNCWMF
;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int
borncw_gpu_init
(
const
int
ntypes
,
double
**
cutsq
,
double
**
host_rhoinv
,
double
**
host_born1
,
double
**
host_born2
,
double
**
host_born3
,
double
**
host_a
,
double
**
host_c
,
double
**
host_d
,
double
**
sigma
,
double
**
offset
,
double
*
special_lj
,
const
int
inum
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
int
&
gpu_mode
,
FILE
*
screen
,
double
**
host_cut_ljsq
,
double
host_cut_coulsq
,
double
*
host_special_coul
,
const
double
qqrd2e
,
const
double
alf
,
const
double
e_shift
,
const
double
f_shift
)
{
BORNCWMF
.
clear
();
gpu_mode
=
BORNCWMF
.
device
->
gpu_mode
();
double
gpu_split
=
BORNCWMF
.
device
->
particle_split
();
int
first_gpu
=
BORNCWMF
.
device
->
first_device
();
int
last_gpu
=
BORNCWMF
.
device
->
last_device
();
int
world_me
=
BORNCWMF
.
device
->
world_me
();
int
gpu_rank
=
BORNCWMF
.
device
->
gpu_rank
();
int
procs_per_gpu
=
BORNCWMF
.
device
->
procs_per_gpu
();
BORNCWMF
.
device
->
init_message
(
screen
,
"born/coul/wolf"
,
first_gpu
,
last_gpu
);
bool
message
=
false
;
if
(
BORNCWMF
.
device
->
replica_me
()
==
0
&&
screen
)
message
=
true
;
if
(
message
)
{
fprintf
(
screen
,
"Initializing Device and compiling on process 0..."
);
fflush
(
screen
);
}
int
init_ok
=
0
;
if
(
world_me
==
0
)
init_ok
=
BORNCWMF
.
init
(
ntypes
,
cutsq
,
host_rhoinv
,
host_born1
,
host_born2
,
host_born3
,
host_a
,
host_c
,
host_d
,
sigma
,
offset
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_cut_ljsq
,
host_cut_coulsq
,
host_special_coul
,
qqrd2e
,
alf
,
e_shift
,
f_shift
);
BORNCWMF
.
device
->
world_barrier
();
if
(
message
)
fprintf
(
screen
,
"Done.
\n
"
);
for
(
int
i
=
0
;
i
<
procs_per_gpu
;
i
++
)
{
if
(
message
)
{
if
(
last_gpu
-
first_gpu
==
0
)
fprintf
(
screen
,
"Initializing Device %d on core %d..."
,
first_gpu
,
i
);
else
fprintf
(
screen
,
"Initializing Devices %d-%d on core %d..."
,
first_gpu
,
last_gpu
,
i
);
fflush
(
screen
);
}
if
(
gpu_rank
==
i
&&
world_me
!=
0
)
init_ok
=
BORNCWMF
.
init
(
ntypes
,
cutsq
,
host_rhoinv
,
host_born1
,
host_born2
,
host_born3
,
host_a
,
host_c
,
host_d
,
sigma
,
offset
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_cut_ljsq
,
host_cut_coulsq
,
host_special_coul
,
qqrd2e
,
alf
,
e_shift
,
f_shift
);
BORNCWMF
.
device
->
gpu_barrier
();
if
(
message
)
fprintf
(
screen
,
"Done.
\n
"
);
}
if
(
message
)
fprintf
(
screen
,
"
\n
"
);
if
(
init_ok
==
0
)
BORNCWMF
.
estimate_gpu_overhead
();
return
init_ok
;
}
void
borncw_gpu_clear
()
{
BORNCWMF
.
clear
();
}
int
**
borncw_gpu_compute_n
(
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
)
{
return
BORNCWMF
.
compute
(
ago
,
inum_full
,
nall
,
host_x
,
host_type
,
sublo
,
subhi
,
tag
,
nspecial
,
special
,
eflag
,
vflag
,
eatom
,
vatom
,
host_start
,
ilist
,
jnum
,
cpu_time
,
success
,
host_q
,
boxlo
,
prd
);
}
void
borncw_gpu_compute
(
const
int
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
)
{
BORNCWMF
.
compute
(
ago
,
inum_full
,
nall
,
host_x
,
host_type
,
ilist
,
numj
,
firstneigh
,
eflag
,
vflag
,
eatom
,
vatom
,
host_start
,
cpu_time
,
success
,
host_q
,
nlocal
,
boxlo
,
prd
);
}
double
borncw_gpu_bytes
()
{
return
BORNCWMF
.
host_memory_usage
();
}
Event Timeline
Log In to Comment