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rLAMMPS lammps
lal_table.cpp
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/***************************************************************************
lal_table.cpp
-------------------
Trung Dac Nguyen (ORNL)
Class for acceleration of the table pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : nguyentd@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "table_cl.h"
#elif defined(USE_CUDART)
const
char
*
table
=
0
;
#else
#include "table_cubin.h"
#endif
#include "lal_table.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define TableT Table<numtyp, acctyp>
#define LOOKUP 0
#define LINEAR 1
#define SPLINE 2
#define BITMAP 3
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
TableT
::
Table
()
:
BaseAtomic
<
numtyp
,
acctyp
>
(),
_allocated
(
false
),
_compiled_styles
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
TableT
::~
Table
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
TableT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
TableT
::
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
***
host_table_coeffs
,
double
**
host_table_data
,
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
,
int
tabstyle
,
int
ntables
,
int
tablength
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
table
,
"k_table"
);
if
(
success
!=
0
)
return
success
;
k_pair_linear
.
set_function
(
*
(
this
->
pair_program
),
"k_table_linear"
);
k_pair_linear_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_linear_fast"
);
k_pair_spline
.
set_function
(
*
(
this
->
pair_program
),
"k_table_spline"
);
k_pair_spline_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_spline_fast"
);
k_pair_bitmap
.
set_function
(
*
(
this
->
pair_program
),
"k_table_bitmap"
);
k_pair_bitmap_fast
.
set_function
(
*
(
this
->
pair_program
),
"k_table_bitmap_fast"
);
_compiled_styles
=
true
;
// If atom type constants fit in shared memory use fast kernel
int
lj_types
=
ntypes
;
shared_types
=
false
;
int
max_shared_types
=
this
->
device
->
max_shared_types
();
if
(
lj_types
<=
max_shared_types
&&
this
->
_block_size
>=
max_shared_types
)
{
lj_types
=
max_shared_types
;
shared_types
=
true
;
}
_lj_types
=
lj_types
;
_tabstyle
=
tabstyle
;
_ntables
=
ntables
;
if
(
tabstyle
!=
BITMAP
)
_tablength
=
tablength
;
else
_tablength
=
1
<<
tablength
;
// Allocate a host write buffer for data initialization
UCL_H_Vec
<
int
>
host_write_int
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
for
(
int
i
=
0
;
i
<
lj_types
*
lj_types
;
i
++
)
host_write_int
[
i
]
=
0
;
tabindex
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
nshiftbits
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
nmask
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
0
];
// tabindex
ucl_copy
(
tabindex
,
host_write_int
,
false
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
1
];
// nshiftbits
ucl_copy
(
nshiftbits
,
host_write_int
,
false
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
host_write_int
[
ix
*
lj_types
+
iy
]
=
(
int
)
host_table_coeffs
[
ix
][
iy
][
2
];
// nmask
ucl_copy
(
nmask
,
host_write_int
,
false
);
UCL_H_Vec
<
numtyp4
>
host_write
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
coeff2
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
ix
=
1
;
ix
<
ntypes
;
ix
++
)
for
(
int
iy
=
1
;
iy
<
ntypes
;
iy
++
)
{
host_write
[
ix
*
lj_types
+
iy
].
x
=
host_table_coeffs
[
ix
][
iy
][
3
];
// innersq
host_write
[
ix
*
lj_types
+
iy
].
y
=
host_table_coeffs
[
ix
][
iy
][
4
];
// invdelta
host_write
[
ix
*
lj_types
+
iy
].
z
=
host_table_coeffs
[
ix
][
iy
][
5
];
// deltasq6
host_write
[
ix
*
lj_types
+
iy
].
w
=
(
numtyp
)
0.0
;
}
ucl_copy
(
coeff2
,
host_write
,
false
);
// Allocate tablength arrays
UCL_H_Vec
<
numtyp4
>
host_write2
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
for
(
int
i
=
0
;
i
<
_ntables
*
_tablength
;
i
++
)
{
host_write2
[
i
].
x
=
0.0
;
host_write2
[
i
].
y
=
0.0
;
host_write2
[
i
].
z
=
0.0
;
host_write2
[
i
].
w
=
0.0
;
}
coeff3
.
alloc
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
n
=
0
;
n
<
_ntables
;
n
++
)
{
if
(
tabstyle
==
LOOKUP
)
{
for
(
int
k
=
0
;
k
<
_tablength
-
1
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
1
];
// e
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
2
];
// f
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
LINEAR
||
tabstyle
==
SPLINE
||
tabstyle
==
BITMAP
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
host_table_data
[
n
][
6
*
k
+
0
];
// rsq
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
1
];
// e
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
2
];
// f
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
}
ucl_copy
(
coeff3
,
host_write2
,
false
);
coeff4
.
alloc
(
_ntables
*
_tablength
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
_ntables
*
_tablength
;
i
++
)
{
host_write2
[
i
].
x
=
0.0
;
host_write2
[
i
].
y
=
0.0
;
host_write2
[
i
].
z
=
0.0
;
host_write2
[
i
].
w
=
0.0
;
}
for
(
int
n
=
0
;
n
<
_ntables
;
n
++
)
{
if
(
tabstyle
==
LINEAR
)
{
for
(
int
k
=
0
;
k
<
_tablength
-
1
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// de
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// df
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
SPLINE
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// e2
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// f2
host_write2
[
n
*
_tablength
+
k
].
w
=
(
numtyp
)
0
;
}
}
else
if
(
tabstyle
==
BITMAP
)
{
for
(
int
k
=
0
;
k
<
_tablength
;
k
++
)
{
host_write2
[
n
*
_tablength
+
k
].
x
=
(
numtyp
)
0
;
host_write2
[
n
*
_tablength
+
k
].
y
=
host_table_data
[
n
][
6
*
k
+
3
];
// de
host_write2
[
n
*
_tablength
+
k
].
z
=
host_table_data
[
n
][
6
*
k
+
4
];
// df
host_write2
[
n
*
_tablength
+
k
].
w
=
host_table_data
[
n
][
6
*
k
+
5
];
// drsq
}
}
}
ucl_copy
(
coeff4
,
host_write2
,
false
);
UCL_H_Vec
<
numtyp
>
host_rsq
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
cutsq
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack1
(
ntypes
,
lj_types
,
cutsq
,
host_rsq
,
host_cutsq
);
UCL_H_Vec
<
double
>
dview
;
sp_lj
.
alloc
(
4
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
dview
.
view
(
host_special_lj
,
4
,
*
(
this
->
ucl_device
));
ucl_copy
(
sp_lj
,
dview
,
false
);
_allocated
=
true
;
this
->
_max_bytes
=
tabindex
.
row_bytes
()
+
nshiftbits
.
row_bytes
()
+
nmask
.
row_bytes
()
+
coeff2
.
row_bytes
()
+
coeff3
.
row_bytes
()
+
coeff4
.
row_bytes
()
+
cutsq
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
TableT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
tabindex
.
clear
();
nshiftbits
.
clear
();
nmask
.
clear
();
coeff2
.
clear
();
coeff3
.
clear
();
coeff4
.
clear
();
sp_lj
.
clear
();
if
(
_compiled_styles
)
{
k_pair_linear_fast
.
clear
();
k_pair_linear
.
clear
();
k_pair_spline_fast
.
clear
();
k_pair_spline
.
clear
();
k_pair_bitmap_fast
.
clear
();
k_pair_bitmap
.
clear
();
_compiled_styles
=
false
;
}
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
TableT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
Table
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
TableT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
)
{
// Compute the block size and grid size to keep all cores busy
const
int
BX
=
this
->
block_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
)
{
if
(
_tabstyle
==
LOOKUP
)
{
this
->
k_pair_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
LINEAR
)
{
this
->
k_pair_linear_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_linear_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
SPLINE
)
{
this
->
k_pair_spline_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_spline_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
BITMAP
)
{
this
->
k_pair_bitmap_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_bitmap_fast
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
nshiftbits
,
&
nmask
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
}
else
{
if
(
_tabstyle
==
LOOKUP
)
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
LINEAR
)
{
this
->
k_pair_linear
.
set_size
(
GX
,
BX
);
this
->
k_pair_linear
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
SPLINE
)
{
this
->
k_pair_spline
.
set_size
(
GX
,
BX
);
this
->
k_pair_spline
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
else
if
(
_tabstyle
==
BITMAP
)
{
this
->
k_pair_bitmap
.
set_size
(
GX
,
BX
);
this
->
k_pair_bitmap
.
run
(
&
this
->
atom
->
x
,
&
tabindex
,
&
nshiftbits
,
&
nmask
,
&
coeff2
,
&
coeff3
,
&
coeff4
,
&
_lj_types
,
&
cutsq
,
&
sp_lj
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
_tablength
);
}
}
this
->
time_pair
.
stop
();
}
template
class
Table
<
PRECISION
,
ACC_PRECISION
>
;
Event Timeline
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