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rLAMMPS lammps
gayberne.cpp
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/***************************************************************************
gayberne.cpp
-------------------
W. Michael Brown
Host code for Gay-Berne potential acceleration
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "gayberne_cl.h"
#else
#include "gayberne_ptx.h"
#endif
#include "gayberne.h"
#include <cassert>
using
namespace
LAMMPS_AL
;
#define GayBerneT GayBerne<numtyp, acctyp>
extern
PairGPUDevice
<
PRECISION
,
ACC_PRECISION
>
pair_gpu_device
;
template
<
class
numtyp
,
class
acctyp
>
GayBerneT
::
GayBerne
()
:
BaseEllipsoid
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
GayBerneT
::~
GayBerne
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
GayBerneT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
GayBerneT
::
init
(
const
int
ntypes
,
const
double
gamma
,
const
double
upsilon
,
const
double
mu
,
double
**
host_shape
,
double
**
host_well
,
double
**
host_cutsq
,
double
**
host_sigma
,
double
**
host_epsilon
,
double
*
host_lshape
,
int
**
h_form
,
double
**
host_lj1
,
double
**
host_lj2
,
double
**
host_lj3
,
double
**
host_lj4
,
double
**
host_offset
,
const
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
success
;
success
=
this
->
init_base
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
ntypes
,
h_form
,
gayberne
,
gayberne_lj
);
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
;
// Allocate a host write buffer for copying type data
UCL_H_Vec
<
numtyp
>
host_write
(
lj_types
*
lj_types
*
32
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
for
(
int
i
=
0
;
i
<
lj_types
*
lj_types
;
i
++
)
host_write
[
i
]
=
0.0
;
sigma_epsilon
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack2
(
ntypes
,
lj_types
,
sigma_epsilon
,
host_write
,
host_sigma
,
host_epsilon
);
this
->
cut_form
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack2
(
ntypes
,
lj_types
,
this
->
cut_form
,
host_write
,
host_cutsq
,
h_form
);
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_cutsq
,
h_form
);
lj3
.
alloc
(
lj_types
*
lj_types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
lj_types
,
lj3
,
host_write
,
host_lj3
,
host_lj4
,
host_offset
);
dev_error
.
alloc
(
1
,
*
(
this
->
ucl_device
));
dev_error
.
zero
();
// Allocate, cast and asynchronous memcpy of constant data
// Copy data for bonded interactions
gamma_upsilon_mu
.
alloc
(
7
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
host_write
[
0
]
=
static_cast
<
numtyp
>
(
gamma
);
host_write
[
1
]
=
static_cast
<
numtyp
>
(
upsilon
);
host_write
[
2
]
=
static_cast
<
numtyp
>
(
mu
);
host_write
[
3
]
=
static_cast
<
numtyp
>
(
host_special_lj
[
0
]);
host_write
[
4
]
=
static_cast
<
numtyp
>
(
host_special_lj
[
1
]);
host_write
[
5
]
=
static_cast
<
numtyp
>
(
host_special_lj
[
2
]);
host_write
[
6
]
=
static_cast
<
numtyp
>
(
host_special_lj
[
3
]);
ucl_copy
(
gamma_upsilon_mu
,
host_write
,
7
,
false
);
lshape
.
alloc
(
ntypes
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
UCL_H_Vec
<
double
>
d_view
;
d_view
.
view
(
host_lshape
,
lshape
.
numel
(),
*
(
this
->
ucl_device
));
ucl_copy
(
lshape
,
d_view
,
false
);
// Copy shape, well, sigma, epsilon, and cutsq onto GPU
// - cast if necessary
shape
.
alloc
(
ntypes
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
ntypes
;
i
++
)
{
host_write
[
i
*
4
]
=
host_shape
[
i
][
0
];
host_write
[
i
*
4
+
1
]
=
host_shape
[
i
][
1
];
host_write
[
i
*
4
+
2
]
=
host_shape
[
i
][
2
];
}
UCL_H_Vec
<
numtyp4
>
view4
;
view4
.
view
((
numtyp4
*
)
host_write
.
begin
(),
shape
.
numel
(),
*
(
this
->
ucl_device
));
ucl_copy
(
shape
,
view4
,
false
);
well
.
alloc
(
ntypes
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
for
(
int
i
=
0
;
i
<
ntypes
;
i
++
)
{
host_write
[
i
*
4
]
=
host_well
[
i
][
0
];
host_write
[
i
*
4
+
1
]
=
host_well
[
i
][
1
];
host_write
[
i
*
4
+
2
]
=
host_well
[
i
][
2
];
}
view4
.
view
((
numtyp4
*
)
host_write
.
begin
(),
well
.
numel
(),
*
(
this
->
ucl_device
));
ucl_copy
(
well
,
view4
,
false
);
_allocated
=
true
;
this
->
_max_bytes
=
sigma_epsilon
.
row_bytes
()
+
this
->
cut_form
.
row_bytes
()
+
lj1
.
row_bytes
()
+
lj3
.
row_bytes
()
+
gamma_upsilon_mu
.
row_bytes
()
+
lshape
.
row_bytes
()
+
shape
.
row_bytes
()
+
well
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
GayBerneT
::
clear
()
{
if
(
!
_allocated
)
return
;
UCL_H_Vec
<
int
>
err_flag
(
1
,
*
(
this
->
ucl_device
));
ucl_copy
(
err_flag
,
dev_error
,
false
);
if
(
err_flag
[
0
]
==
2
)
std
::
cerr
<<
"BAD MATRIX INVERSION IN FORCE COMPUTATION.
\n
"
;
err_flag
.
clear
();
_allocated
=
false
;
dev_error
.
clear
();
lj1
.
clear
();
lj3
.
clear
();
sigma_epsilon
.
clear
();
this
->
cut_form
.
clear
();
shape
.
clear
();
well
.
clear
();
lshape
.
clear
();
gamma_upsilon_mu
.
clear
();
this
->
clear_base
();
}
template
<
class
numtyp
,
class
acctyp
>
double
GayBerneT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_base
()
+
sizeof
(
GayBerneT
)
+
4
*
sizeof
(
numtyp
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
GayBerneT
::
loop
(
const
bool
_eflag
,
const
bool
_vflag
)
{
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
=
0
,
NGX
;
int
stride
=
this
->
nbor
->
nbor_pitch
();
int
ainum
=
this
->
ans
->
inum
();
if
(
this
->
_multiple_forms
)
{
this
->
time_nbor1
.
start
();
if
(
this
->
_last_ellipse
>
0
)
{
// ------------ ELLIPSE_ELLIPSE and ELLIPSE_SPHERE ---------------
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
_last_ellipse
)
/
(
BX
/
this
->
_threads_per_atom
)));
NGX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
_last_ellipse
)
/
BX
));
this
->
pack_nbors
(
NGX
,
BX
,
0
,
this
->
_last_ellipse
,
ELLIPSE_SPHERE
,
ELLIPSE_ELLIPSE
,
_shared_types
,
_lj_types
);
this
->
time_nbor1
.
stop
();
this
->
time_ellipsoid
.
start
();
this
->
k_ellipsoid
.
set_size
(
GX
,
BX
);
this
->
k_ellipsoid
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
this
->
atom
->
dev_quat
.
begin
(),
&
this
->
shape
.
begin
(),
&
this
->
well
.
begin
(),
&
this
->
gamma_upsilon_mu
.
begin
(),
&
this
->
sigma_epsilon
.
begin
(),
&
this
->
_lj_types
,
&
this
->
lshape
.
begin
(),
&
this
->
nbor
->
dev_nbor
.
begin
(),
&
stride
,
&
this
->
ans
->
dev_ans
.
begin
(),
&
ainum
,
&
this
->
ans
->
dev_engv
.
begin
(),
&
this
->
dev_error
.
begin
(),
&
eflag
,
&
vflag
,
&
this
->
_last_ellipse
,
&
this
->
_threads_per_atom
);
this
->
time_ellipsoid
.
stop
();
if
(
this
->
_last_ellipse
==
this
->
ans
->
inum
())
{
this
->
time_nbor2
.
start
();
this
->
time_nbor2
.
stop
();
this
->
time_ellipsoid2
.
start
();
this
->
time_ellipsoid2
.
stop
();
this
->
time_lj
.
start
();
this
->
time_lj
.
stop
();
return
;
}
// ------------ SPHERE_ELLIPSE ---------------
this
->
time_nbor2
.
start
();
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
()
-
this
->
_last_ellipse
)
/
(
BX
/
this
->
_threads_per_atom
)));
NGX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
()
-
this
->
_last_ellipse
)
/
BX
));
this
->
pack_nbors
(
NGX
,
BX
,
this
->
_last_ellipse
,
this
->
ans
->
inum
(),
SPHERE_ELLIPSE
,
SPHERE_ELLIPSE
,
_shared_types
,
_lj_types
);
this
->
time_nbor2
.
stop
();
this
->
time_ellipsoid2
.
start
();
this
->
k_sphere_ellipsoid
.
set_size
(
GX
,
BX
);
this
->
k_sphere_ellipsoid
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
this
->
atom
->
dev_quat
.
begin
(),
&
this
->
shape
.
begin
(),
&
this
->
well
.
begin
(),
&
this
->
gamma_upsilon_mu
.
begin
(),
&
this
->
sigma_epsilon
.
begin
(),
&
this
->
_lj_types
,
&
this
->
lshape
.
begin
(),
&
this
->
nbor
->
dev_nbor
.
begin
(),
&
stride
,
&
this
->
ans
->
dev_ans
.
begin
(),
&
this
->
ans
->
dev_engv
.
begin
(),
&
this
->
dev_error
.
begin
(),
&
eflag
,
&
vflag
,
&
this
->
_last_ellipse
,
&
ainum
,
&
this
->
_threads_per_atom
);
this
->
time_ellipsoid2
.
stop
();
}
else
{
this
->
ans
->
dev_ans
.
zero
();
this
->
ans
->
dev_engv
.
zero
();
this
->
time_nbor1
.
stop
();
this
->
time_ellipsoid
.
start
();
this
->
time_ellipsoid
.
stop
();
this
->
time_nbor2
.
start
();
this
->
time_nbor2
.
stop
();
this
->
time_ellipsoid2
.
start
();
this
->
time_ellipsoid2
.
stop
();
}
// ------------ LJ ---------------
this
->
time_lj
.
start
();
if
(
this
->
_last_ellipse
<
this
->
ans
->
inum
())
{
if
(
this
->
_shared_types
)
{
this
->
k_lj_fast
.
set_size
(
GX
,
BX
);
this
->
k_lj_fast
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
this
->
lj1
.
begin
(),
&
this
->
lj3
.
begin
(),
&
this
->
gamma_upsilon_mu
.
begin
(),
&
stride
,
&
this
->
nbor
->
dev_packed
.
begin
(),
&
this
->
ans
->
dev_ans
.
begin
(),
&
this
->
ans
->
dev_engv
.
begin
(),
&
this
->
dev_error
.
begin
(),
&
eflag
,
&
vflag
,
&
this
->
_last_ellipse
,
&
ainum
,
&
this
->
_threads_per_atom
);
}
else
{
this
->
k_lj
.
set_size
(
GX
,
BX
);
this
->
k_lj
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
this
->
lj1
.
begin
(),
&
this
->
lj3
.
begin
(),
&
this
->
_lj_types
,
&
this
->
gamma_upsilon_mu
.
begin
(),
&
stride
,
&
this
->
nbor
->
dev_packed
.
begin
(),
&
this
->
ans
->
dev_ans
.
begin
(),
&
this
->
ans
->
dev_engv
.
begin
(),
&
this
->
dev_error
.
begin
(),
&
eflag
,
&
vflag
,
&
this
->
_last_ellipse
,
&
ainum
,
&
this
->
_threads_per_atom
);
}
}
this
->
time_lj
.
stop
();
}
else
{
GX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
(
BX
/
this
->
_threads_per_atom
)));
NGX
=
static_cast
<
int
>
(
ceil
(
static_cast
<
double
>
(
this
->
ans
->
inum
())
/
BX
));
this
->
time_nbor1
.
start
();
this
->
pack_nbors
(
NGX
,
BX
,
0
,
this
->
ans
->
inum
(),
SPHERE_SPHERE
,
ELLIPSE_ELLIPSE
,
_shared_types
,
_lj_types
);
this
->
time_nbor1
.
stop
();
this
->
time_ellipsoid
.
start
();
this
->
k_ellipsoid
.
set_size
(
GX
,
BX
);
this
->
k_ellipsoid
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
this
->
atom
->
dev_quat
.
begin
(),
&
this
->
shape
.
begin
(),
&
this
->
well
.
begin
(),
&
this
->
gamma_upsilon_mu
.
begin
(),
&
this
->
sigma_epsilon
.
begin
(),
&
this
->
_lj_types
,
&
this
->
lshape
.
begin
(),
&
this
->
nbor
->
dev_nbor
.
begin
(),
&
stride
,
&
this
->
ans
->
dev_ans
.
begin
(),
&
ainum
,
&
this
->
ans
->
dev_engv
.
begin
(),
&
this
->
dev_error
.
begin
(),
&
eflag
,
&
vflag
,
&
ainum
,
&
this
->
_threads_per_atom
);
this
->
time_ellipsoid
.
stop
();
}
}
template
class
GayBerne
<
PRECISION
,
ACC_PRECISION
>
;
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