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morse.cpp
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rLAMMPS lammps
morse.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#ifdef USE_OPENCL
#include "morse_ext_cl.h"
#else
#include "morse_ext_ptx.h"
#endif
#include "morse.h"
#include <cassert>
#define MOR_GPU_MemoryT MOR_GPU_Memory<numtyp, acctyp>
extern
Device
<
PRECISION
,
ACC_PRECISION
>
device
;
template
<
class
numtyp
,
class
acctyp
>
MOR_GPU_MemoryT
::
MOR_GPU_Memory
()
:
BaseAtomic
<
numtyp
,
acctyp
>
(),
_allocated
(
false
)
{
}
template
<
class
numtyp
,
class
acctyp
>
MOR_GPU_MemoryT
::~
MOR_GPU_Memory
()
{
clear
();
}
template
<
class
numtyp
,
class
acctyp
>
int
MOR_GPU_MemoryT
::
bytes_per_atom
(
const
int
max_nbors
)
const
{
return
this
->
bytes_per_atom_atomic
(
max_nbors
);
}
template
<
class
numtyp
,
class
acctyp
>
int
MOR_GPU_MemoryT
::
init
(
const
int
ntypes
,
double
**
host_cutsq
,
double
**
host_morse1
,
double
**
host_r0
,
double
**
host_alpha
,
double
**
host_d0
,
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
)
{
int
success
;
success
=
this
->
init_atomic
(
nlocal
,
nall
,
max_nbors
,
maxspecial
,
cell_size
,
gpu_split
,
_screen
,
morse
);
if
(
success
!=
0
)
return
success
;
// If atom type constants fit in shared memory use fast kernel
int
types
=
ntypes
;
shared_types
=
false
;
int
max_shared_types
=
this
->
device
->
max_shared_types
();
if
(
types
<=
max_shared_types
&&
this
->
_block_size
>=
max_shared_types
)
{
types
=
max_shared_types
;
shared_types
=
true
;
}
_types
=
types
;
// Allocate a host write buffer for data initialization
UCL_H_Vec
<
numtyp
>
host_write
(
types
*
types
*
32
,
*
(
this
->
ucl_device
),
UCL_WRITE_OPTIMIZED
);
for
(
int
i
=
0
;
i
<
types
*
types
;
i
++
)
host_write
[
i
]
=
0.0
;
mor1
.
alloc
(
types
*
types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack4
(
ntypes
,
types
,
mor1
,
host_write
,
host_cutsq
,
host_morse1
,
host_r0
,
host_alpha
);
mor2
.
alloc
(
types
*
types
,
*
(
this
->
ucl_device
),
UCL_READ_ONLY
);
this
->
atom
->
type_pack2
(
ntypes
,
types
,
mor2
,
host_write
,
host_d0
,
host_offset
);
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
=
mor1
.
row_bytes
()
+
mor2
.
row_bytes
()
+
sp_lj
.
row_bytes
();
return
0
;
}
template
<
class
numtyp
,
class
acctyp
>
void
MOR_GPU_MemoryT
::
clear
()
{
if
(
!
_allocated
)
return
;
_allocated
=
false
;
mor1
.
clear
();
mor2
.
clear
();
sp_lj
.
clear
();
this
->
clear_atomic
();
}
template
<
class
numtyp
,
class
acctyp
>
double
MOR_GPU_MemoryT
::
host_memory_usage
()
const
{
return
this
->
host_memory_usage_atomic
()
+
sizeof
(
MOR_GPU_Memory
<
numtyp
,
acctyp
>
);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template
<
class
numtyp
,
class
acctyp
>
void
MOR_GPU_MemoryT
::
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
)
{
this
->
k_pair_fast
.
set_size
(
GX
,
BX
);
this
->
k_pair_fast
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
mor1
.
begin
(),
&
mor2
.
begin
(),
&
sp_lj
.
begin
(),
&
this
->
nbor
->
dev_nbor
.
begin
(),
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
dev_ans
.
begin
(),
&
this
->
ans
->
dev_engv
.
begin
(),
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
}
else
{
this
->
k_pair
.
set_size
(
GX
,
BX
);
this
->
k_pair
.
run
(
&
this
->
atom
->
dev_x
.
begin
(),
&
mor1
.
begin
(),
&
mor2
.
begin
(),
&
_types
,
&
sp_lj
.
begin
(),
&
this
->
nbor
->
dev_nbor
.
begin
(),
&
this
->
_nbor_data
->
begin
(),
&
this
->
ans
->
dev_ans
.
begin
(),
&
this
->
ans
->
dev_engv
.
begin
(),
&
eflag
,
&
vflag
,
&
ainum
,
&
nbor_pitch
,
&
this
->
_threads_per_atom
);
}
this
->
time_pair
.
stop
();
}
template
class
MOR_GPU_Memory
<
PRECISION
,
ACC_PRECISION
>
;
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