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lal_charmm_long.cpp
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rLAMMPS lammps
lal_charmm_long.cpp
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/***************************************************************************
charmm_long.cpp
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the charmm/coul/long pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "charmm_long_cl.h"
#elif defined(USE_CUDART)
const
char
*
charmm_long
=
0
;
#else
#include "charmm_long_cubin.h"
#endif
#include "lal_charmm_long.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define CHARMMLongT CHARMMLong<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
CHARMMLongT
::
CHARMMLong
()
:
BaseCharge
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
CHARMMLongT
::~
CHARMMLong
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
CHARMMLongT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
CHARMMLongT
::
init
(
const
int
ntypes
,
double
host_cut_bothsq
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
double
**
host_offset
,
double
*
host_special_lj
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
int
maxspecial
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
_screen
,
double
host_cut_ljsq
,
const
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
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
charmm_long
,
"k_charmm_long"
);
if
(
success
!=
0
)
return
success
;
// If atom type constants fit in shared memory use fast kernel
int
lj_types
=
ntypes
;
shared_types
=
false
;
int
max_bio_shared_types
=
this
->
device
->
max_bio_shared_types
();
if
(
this
->
_block_bio_size
>=
64
&&
mix_arithmetic
&&
lj_types
<=
max_bio_shared_types
)
shared_types
=
true
;
_lj_types
=
lj_types
;
// Allocate a host write buffer for data initialization
int
h_size
=
lj_types
*
lj_types
;
if
(
h_size
<
max_bio_shared_types
)
h_size
=
max_bio_shared_types
;
UCL_H_Vec
<
numtyp
>
host_write
(
h_size
*
32
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
h_size
*
32
;
i
++
)
host_write
[
i
]
=
0.0
;
lj1
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
lj1
,
host_write
,
host_lj1
,
host_lj2
,
host_lj3
,
host_lj4
);
if
(
shared_types
)
{
ljd
.
alloc
(
max_bio_shared_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
self_pack2
(
ntypes
,
ljd
,
host_write
,
epsilon
,
sigma
);
}
sp_lj
.
alloc
(
8
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
4
;
i
++
)
{
host_write
[
i
]
=
host_special_lj
[
i
];
host_write
[
i
+
4
]
=
host_special_coul
[
i
];
}
ucl_copy
(
sp_lj
,
host_write
,
8
,
false
);
_cut_bothsq
=
host_cut_bothsq
;
_cut_coulsq
=
host_cut_coulsq
;
_cut_ljsq
=
host_cut_ljsq
;
_cut_lj_innersq
=
cut_lj_innersq
;
_qqrd2e
=
qqrd2e
;
_g_ewald
=
g_ewald
;
_denom_lj
=
denom_lj
;
_allocated
=
true
;
this
->
_max_bytes
=
lj1
.
row_bytes
()
+
ljd
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
CHARMMLongT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
lj1
.
clear
();
ljd
.
clear
();
sp_lj
.
clear
();
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
CHARMMLongT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
CHARMMLong
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
CHARMMLongT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
)
{
// Compute the block size and grid size to keep all cores busy
const
int
BX
=
this
->
_block_bio_size
;
int
eflag
,
vflag
;
if
(
_eflag
)
eflag
=
1
;
else
eflag
=
0
;
if
(
_vflag
)
vflag
=
1
;
else
vflag
=
0
;
int
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
this
->
_threads_per_atom
)));
int
ainum
=
this
->
ans
->
inum
();
int
nbor_pitch
=
this
->
nbor
->
nbor_pitch
();
this
->
time_pair
.
start
();
if
(
shared_types
)
{
this
->
k_pair_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_fast
.
run
(
&
this
->
atom
->
x
,
&
ljd
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
atom
->
q
,
&
_cut_coulsq
,
&
_qqrd2e
,
&
_g_ewald
,
&
_denom_lj
,
&
_cut_bothsq
,
&
_cut_ljsq
,
&
_cut_lj_innersq
,
&
this
->
_threads_per_atom
);
}
else
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
lj1
,
&
_lj_types
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
atom
->
q
,
&
_cut_coulsq
,
&
_qqrd2e
,
&
_g_ewald
,
&
_denom_lj
,
&
_cut_bothsq
,
&
_cut_ljsq
,
&
_cut_lj_innersq
,
&
this
->
_threads_per_atom
);
}
this
->
time_pair
.
stop
();
}
template
class
CHARMMLong
<
PRECISION
,
ACC_PRECISION
>
;
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