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rLAMMPS lammps
lal_vashishta.cpp
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/***************************************************************************
vashishta.cpp
-------------------
Anders Hafreager (UiO)
Class for acceleration of the vashishta pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Mon June 12, 2017
email : andershaf@gmail.com
***************************************************************************/
#if defined(USE_OPENCL)
#include "vashishta_cl.h"
#elif defined(USE_CUDART)
const
char
*
vashishta
=
0
;
#else
#include "vashishta_cubin.h"
#endif
#include "lal_vashishta.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define VashishtaT Vashishta<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
VashishtaT
::
Vashishta
()
:
BaseThree
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
VashishtaT
::~
Vashishta
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
VashishtaT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
VashishtaT
::
init
(
const
int
ntypes
,
const
int
nlocal
,
const
int
nall
,
const
int
max_nbors
,
const
double
cell_size
,
const
double
gpu_split
,
FILE
*
_screen
,
int
*
host_map
,
const
int
nelements
,
int
***
host_elem2param
,
const
int
nparams
,
const
double
*
cutsq
,
const
double
*
r0
,
const
double
*
gamma
,
const
double
*
eta
,
const
double
*
lam1inv
,
const
double
*
lam4inv
,
const
double
*
zizj
,
const
double
*
mbigd
,
const
double
*
dvrc
,
const
double
*
big6w
,
const
double
*
heta
,
const
double
*
bigh
,
const
double
*
bigw
,
const
double
*
c0
,
const
double
*
costheta
,
const
double
*
bigb
,
const
double
*
big2b
,
const
double
*
bigc
)
{
int
success
;
success
=
this
->
init_three
(
nlocal
,
nall
,
max_nbors
,
0
,
cell_size
,
gpu_split
,
_screen
,
vashishta
,
"k_vashishta"
,
"k_vashishta_three_center"
,
"k_vashishta_three_end"
,
"k_vashishta_short_nbor"
);
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_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
;
_nparams
=
nparams
;
_nelements
=
nelements
;
UCL_H_Vec
<
numtyp4
>
dview
(
nparams
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
dview
[
i
].
x
=
(
numtyp
)
0
;
dview
[
i
].
y
=
(
numtyp
)
0
;
dview
[
i
].
z
=
(
numtyp
)
0
;
dview
[
i
].
w
=
(
numtyp
)
0
;
}
// pack coefficients into arrays
param1
.
alloc
(
nparams
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
dview
[
i
].
x
=
static_cast
<
numtyp
>
(
eta
[
i
]);
dview
[
i
].
y
=
static_cast
<
numtyp
>
(
lam1inv
[
i
]);
dview
[
i
].
z
=
static_cast
<
numtyp
>
(
lam4inv
[
i
]);
dview
[
i
].
w
=
static_cast
<
numtyp
>
(
zizj
[
i
]);
}
ucl_copy
(
param1
,
dview
,
false
);
param1_tex
.
get_texture
(
*
(
this
->
pair_program
),
"param1_tex"
);
param1_tex
.
bind_float
(
param1
,
4
);
param2
.
alloc
(
nparams
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
dview
[
i
].
x
=
static_cast
<
numtyp
>
(
mbigd
[
i
]);
dview
[
i
].
y
=
static_cast
<
numtyp
>
(
dvrc
[
i
]);
dview
[
i
].
z
=
static_cast
<
numtyp
>
(
big6w
[
i
]);
dview
[
i
].
w
=
static_cast
<
numtyp
>
(
heta
[
i
]);
}
ucl_copy
(
param2
,
dview
,
false
);
param2_tex
.
get_texture
(
*
(
this
->
pair_program
),
"param2_tex"
);
param2_tex
.
bind_float
(
param2
,
4
);
param3
.
alloc
(
nparams
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
dview
[
i
].
x
=
static_cast
<
numtyp
>
(
bigh
[
i
]);
dview
[
i
].
y
=
static_cast
<
numtyp
>
(
bigw
[
i
]);
dview
[
i
].
z
=
static_cast
<
numtyp
>
(
dvrc
[
i
]);
dview
[
i
].
w
=
static_cast
<
numtyp
>
(
c0
[
i
]);
}
ucl_copy
(
param3
,
dview
,
false
);
param3_tex
.
get_texture
(
*
(
this
->
pair_program
),
"param3_tex"
);
param3_tex
.
bind_float
(
param3
,
4
);
param4
.
alloc
(
nparams
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
double
r0sqmax
=
0
;
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
double
r0sq
=
r0
[
i
]
*
r0
[
i
];
// TODO: should we have the 1e-4?
if
(
r0sqmax
<
r0sq
)
r0sqmax
=
r0sq
;
dview
[
i
].
x
=
static_cast
<
numtyp
>
(
r0sq
);
dview
[
i
].
y
=
static_cast
<
numtyp
>
(
gamma
[
i
]);
dview
[
i
].
z
=
static_cast
<
numtyp
>
(
cutsq
[
i
]);
dview
[
i
].
w
=
static_cast
<
numtyp
>
(
r0
[
i
]);
}
_cutshortsq
=
static_cast
<
numtyp
>
(
r0sqmax
);
ucl_copy
(
param4
,
dview
,
false
);
param4_tex
.
get_texture
(
*
(
this
->
pair_program
),
"param4_tex"
);
param4_tex
.
bind_float
(
param4
,
4
);
param5
.
alloc
(
nparams
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
nparams
;
i
++
)
{
dview
[
i
].
x
=
static_cast
<
numtyp
>
(
bigc
[
i
]);
dview
[
i
].
y
=
static_cast
<
numtyp
>
(
costheta
[
i
]);
dview
[
i
].
z
=
static_cast
<
numtyp
>
(
bigb
[
i
]);
dview
[
i
].
w
=
static_cast
<
numtyp
>
(
big2b
[
i
]);
}
ucl_copy
(
param5
,
dview
,
false
);
param5_tex
.
get_texture
(
*
(
this
->
pair_program
),
"param5_tex"
);
param5_tex
.
bind_float
(
param5
,
4
);
UCL_H_Vec
<
int
>
dview_elem2param
(
nelements
*
nelements
*
nelements
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
elem2param
.
alloc
(
nelements
*
nelements
*
nelements
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
nelements
;
i
++
)
for
(
int
j
=
0
;
j
<
nelements
;
j
++
)
for
(
int
k
=
0
;
k
<
nelements
;
k
++
)
{
int
idx
=
i
*
nelements
*
nelements
+
j
*
nelements
+
k
;
dview_elem2param
[
idx
]
=
host_elem2param
[
i
][
j
][
k
];
}
ucl_copy
(
elem2param
,
dview_elem2param
,
false
);
UCL_H_Vec
<
int
>
dview_map
(
lj_types
,
*
(
this
->
ucl_device
),
UCL_WRITE_ONLY
);
for
(
int
i
=
0
;
i
<
ntypes
;
i
++
)
dview_map
[
i
]
=
host_map
[
i
];
map
.
alloc
(
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
ucl_copy
(
map
,
dview_map
,
false
);
_allocated
=
true
;
this
->
_max_bytes
=
param1
.
row_bytes
()
+
param2
.
row_bytes
()
+
param3
.
row_bytes
()
+
param4
.
row_bytes
()
+
param5
.
row_bytes
()
+
map
.
row_bytes
()
+
elem2param
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
VashishtaT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
param1
.
clear
();
param2
.
clear
();
param3
.
clear
();
param4
.
clear
();
param5
.
clear
();
map
.
clear
();
elem2param
.
clear
();
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
VashishtaT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
Vashishta
<
numtyp
,
acctyp
>
);
}
#define KTHREADS this->_threads_per_atom
#define JTHREADS this->_threads_per_atom
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
VashishtaT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
,
const
int
evatom
)
{
// Compute the block size and grid size to keep all cores busy
int
BX
=
this
->
block_pair
();
int
eflag
,
vflag
;
if
(
_eflag
)
eflag
=
1
;
else
eflag
=
0
;
if
(
_vflag
)
vflag
=
1
;
else
vflag
=
0
;
// build the short neighbor list
int
ainum
=
this
->
_ainum
;
int
nbor_pitch
=
this
->
nbor
->
nbor_pitch
();
int
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
ainum
)
/
(
BX
/
this
->
_threads_per_atom
)));
this
->
k_short_nbor
.
set_size
(
GX
,
BX
);
this
->
k_short_nbor
.
run
(
&
this
->
atom
->
x
,
&
param4
,
&
map
,
&
elem2param
,
&
_nelements
,
&
_nparams
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
dev_short_nbor
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
// this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
// this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
ainum
=
this
->
ans
->
inum
();
nbor_pitch
=
this
->
nbor
->
nbor_pitch
();
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
this
->
_threads_per_atom
)));
this
->
time_pair
.
start
();
// note that k_pair does not run with the short neighbor list
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
x
,
&
param1
,
&
param2
,
&
param3
,
&
param4
,
&
param5
,
&
map
,
&
elem2param
,
&
_nelements
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
BX
=
this
->
block_size
();
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
(
KTHREADS
*
JTHREADS
))));
this
->
k_three_center
.
set_size
(
GX
,
BX
);
this
->
k_three_center
.
run
(
&
this
->
atom
->
x
,
&
param1
,
&
param2
,
&
param3
,
&
param4
,
&
param5
,
&
map
,
&
elem2param
,
&
_nelements
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
dev_short_nbor
,
&
this
->
ans
->
force
,
&
this
->
ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
evatom
);
Answer
<
numtyp
,
acctyp
>
*
end_ans
;
#ifdef THREE_CONCURRENT
end_ans
=
this
->
ans2
;
#else
end_ans
=
this
->
ans
;
#endif
if
(
evatom
!=
0
)
{
this
->
k_three_end_vatom
.
set_size
(
GX
,
BX
);
this
->
k_three_end_vatom
.
run
(
&
this
->
atom
->
x
,
&
param1
,
&
param2
,
&
param3
,
&
param4
,
&
param5
,
&
map
,
&
elem2param
,
&
_nelements
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
nbor
->
dev_acc
,
&
this
->
dev_short_nbor
,
&
end_ans
->
force
,
&
end_ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
this
->
_gpu_nbor
);
}
else
{
this
->
k_three_end
.
set_size
(
GX
,
BX
);
this
->
k_three_end
.
run
(
&
this
->
atom
->
x
,
&
param1
,
&
param2
,
&
param3
,
&
param4
,
&
param5
,
&
map
,
&
elem2param
,
&
_nelements
,
&
this
->
nbor
->
dev_nbor
,
&
this
->
_nbor_data
->
begin
(),
&
this
->
nbor
->
dev_acc
,
&
this
->
dev_short_nbor
,
&
end_ans
->
force
,
&
end_ans
->
engv
,
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
,
&
this
->
_gpu_nbor
);
}
this
->
time_pair
.
stop
();
}
template
class
Vashishta
<
PRECISION
,
ACC_PRECISION
>
;
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