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lal_lj_gromacs_ext.cpp
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Wed, Oct 16, 15:13
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rLAMMPS lammps
lal_lj_gromacs_ext.cpp
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/***************************************************************************
lj_gromacs_ext.cpp
-------------------
Trung Dac Nguyen (ORNL)
Functions for LAMMPS access to lj/gromacs 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_lj_gromacs.h"
using
namespace
std
;
using
namespace
LAMMPS_AL
;
static
LJGROMACS
<
PRECISION
,
ACC_PRECISION
>
LJGRMMF
;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int
ljgrm_gpu_init
(
const
int
ntypes
,
double
**
cutsq
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
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_ljsw1
,
double
**
host_ljsw2
,
double
**
host_ljsw3
,
double
**
host_ljsw4
,
double
**
host_ljsw5
,
double
**
cut_inner
,
double
**
cut_inner_sq
)
{
LJGRMMF
.
clear
();
gpu_mode
=
LJGRMMF
.
device
->
gpu_mode
();
double
gpu_split
=
LJGRMMF
.
device
->
particle_split
();
int
first_gpu
=
LJGRMMF
.
device
->
first_device
();
int
last_gpu
=
LJGRMMF
.
device
->
last_device
();
int
world_me
=
LJGRMMF
.
device
->
world_me
();
int
gpu_rank
=
LJGRMMF
.
device
->
gpu_rank
();
int
procs_per_gpu
=
LJGRMMF
.
device
->
procs_per_gpu
();
LJGRMMF
.
device
->
init_message
(
screen
,
"lj/gromacs"
,
first_gpu
,
last_gpu
);
bool
message
=
false
;
if
(
LJGRMMF
.
device
->
replica_me
()
==
0
&&
screen
)
message
=
true
;
if
(
message
)
{
fprintf
(
screen
,
"Initializing GPU and compiling on process 0..."
);
fflush
(
screen
);
}
int
init_ok
=
0
;
if
(
world_me
==
0
)
LJGRMMF
.
init
(
ntypes
,
cutsq
,
host_lj1
,
host_lj2
,
host_lj3
,
host_lj4
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_ljsw1
,
host_ljsw2
,
host_ljsw3
,
host_ljsw4
,
host_ljsw5
,
cut_inner
,
cut_inner_sq
);
LJGRMMF
.
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 GPU %d on core %d..."
,
first_gpu
,
i
);
else
fprintf
(
screen
,
"Initializing GPUs %d-%d on core %d..."
,
first_gpu
,
last_gpu
,
i
);
fflush
(
screen
);
}
if
(
gpu_rank
==
i
&&
world_me
!=
0
)
init_ok
=
LJGRMMF
.
init
(
ntypes
,
cutsq
,
host_lj1
,
host_lj2
,
host_lj3
,
host_lj4
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_ljsw1
,
host_ljsw2
,
host_ljsw3
,
host_ljsw4
,
host_ljsw5
,
cut_inner
,
cut_inner_sq
);
LJGRMMF
.
device
->
gpu_barrier
();
if
(
message
)
fprintf
(
screen
,
"Done.
\n
"
);
}
if
(
message
)
fprintf
(
screen
,
"
\n
"
);
if
(
init_ok
==
0
)
LJGRMMF
.
estimate_gpu_overhead
();
return
init_ok
;
}
void
ljgrm_gpu_clear
()
{
LJGRMMF
.
clear
();
}
int
**
ljgrm_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
)
{
return
LJGRMMF
.
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
);
}
void
ljgrm_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
)
{
LJGRMMF
.
compute
(
ago
,
inum_full
,
nall
,
host_x
,
host_type
,
ilist
,
numj
,
firstneigh
,
eflag
,
vflag
,
eatom
,
vatom
,
host_start
,
cpu_time
,
success
);
}
double
ljgrm_gpu_bytes
()
{
return
LJGRMMF
.
host_memory_usage
();
}
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