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lal_charmm_long_ext.cpp
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Mon, Sep 2, 13:45
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rLAMMPS lammps
lal_charmm_long_ext.cpp
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/***************************************************************************
charmm_long_ext.cpp
-------------------
W. Michael Brown (ORNL)
Functions for LAMMPS access to charmm/coul/long acceleration routines.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#include <iostream>
#include <cassert>
#include <math.h>
#include "lal_charmm_long.h"
using
namespace
std
;
using
namespace
LAMMPS_AL
;
static
CHARMMLong
<
PRECISION
,
ACC_PRECISION
>
CRMLMF
;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int
crml_gpu_init
(
const
int
ntypes
,
double
cut_bothsq
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
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
g_ewald
,
const
double
cut_lj_innersq
,
const
double
denom_lj
,
double
**
epsilon
,
double
**
sigma
,
const
bool
mix_arithmetic
)
{
CRMLMF
.
clear
();
gpu_mode
=
CRMLMF
.
device
->
gpu_mode
();
double
gpu_split
=
CRMLMF
.
device
->
particle_split
();
int
first_gpu
=
CRMLMF
.
device
->
first_device
();
int
last_gpu
=
CRMLMF
.
device
->
last_device
();
int
world_me
=
CRMLMF
.
device
->
world_me
();
int
gpu_rank
=
CRMLMF
.
device
->
gpu_rank
();
int
procs_per_gpu
=
CRMLMF
.
device
->
procs_per_gpu
();
CRMLMF
.
device
->
init_message
(
screen
,
"lj/charmm/coul/long"
,
first_gpu
,
last_gpu
);
bool
message
=
false
;
if
(
CRMLMF
.
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
)
CRMLMF
.
init
(
ntypes
,
cut_bothsq
,
host_lj1
,
host_lj2
,
host_lj3
,
host_lj4
,
offset
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_cut_ljsq
,
host_cut_coulsq
,
host_special_coul
,
qqrd2e
,
g_ewald
,
cut_lj_innersq
,
denom_lj
,
epsilon
,
sigma
,
mix_arithmetic
);
CRMLMF
.
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
=
CRMLMF
.
init
(
ntypes
,
cut_bothsq
,
host_lj1
,
host_lj2
,
host_lj3
,
host_lj4
,
offset
,
special_lj
,
inum
,
nall
,
300
,
maxspecial
,
cell_size
,
gpu_split
,
screen
,
host_cut_ljsq
,
host_cut_coulsq
,
host_special_coul
,
qqrd2e
,
g_ewald
,
cut_lj_innersq
,
denom_lj
,
epsilon
,
sigma
,
mix_arithmetic
);
CRMLMF
.
device
->
gpu_barrier
();
if
(
message
)
fprintf
(
screen
,
"Done.
\n
"
);
}
if
(
message
)
fprintf
(
screen
,
"
\n
"
);
if
(
init_ok
==
0
)
CRMLMF
.
estimate_gpu_overhead
();
return
init_ok
;
}
void
crml_gpu_clear
()
{
CRMLMF
.
clear
();
}
int
**
crml_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
CRMLMF
.
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
crml_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
)
{
CRMLMF
.
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
crml_gpu_bytes
()
{
return
CRMLMF
.
host_memory_usage
();
}
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