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intel_buffers.cpp
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Created
Sun, Aug 25, 13:39
Size
13 KB
Mime Type
text/x-c++
Expires
Tue, Aug 27, 13:39 (1 d, 23 h)
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blob
Format
Raw Data
Handle
20169083
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rLAMMPS lammps
intel_buffers.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
This software is distributed under the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "intel_buffers.h"
#include "force.h"
#include "memory.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
IntelBuffers
<
flt_t
,
acc_t
>::
IntelBuffers
(
class
LAMMPS
*
lmp_in
)
:
lmp
(
lmp_in
),
_x
(
0
),
_q
(
0
),
_quat
(
0
),
_f
(
0
),
_buf_size
(
0
),
_buf_local_size
(
0
),
_off_threads
(
0
)
{
_list_alloc_atoms
=
0
;
_ntypes
=
0
;
_off_map_maxlocal
=
0
;
#ifdef _LMP_INTEL_OFFLOAD
_separate_buffers
=
0
;
_off_f
=
0
;
_off_map_ilist
=
0
;
_off_map_nmax
=
0
;
_off_map_maxhead
=
0
;
_off_list_alloc
=
false
;
_off_threads
=
0
;
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
IntelBuffers
<
flt_t
,
acc_t
>::~
IntelBuffers
()
{
free_buffers
();
free_all_nbor_buffers
();
set_ntypes
(
0
);
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
free_buffers
()
{
if
(
_buf_size
>
0
)
{
atom_t
*
x
=
get_x
();
flt_t
*
q
=
get_q
();
quat_t
*
quat
=
get_quat
();
#ifdef _LMP_INTEL_OFFLOAD
vec3_acc_t
*
f_start
=
get_off_f
();
if
(
f_start
!=
0
)
{
acc_t
*
ev_global
=
get_ev_global
();
if
(
ev_global
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(x:alloc_if(0) free_if(1)) \
nocopy(f_start:alloc_if(0) free_if(1)) \
nocopy(ev_global:alloc_if(0) free_if(1))
}
if
(
q
!=
0
)
{
#pragma offload_transfer target (mic:_cop) \
nocopy(q:alloc_if(0) free_if(1))
}
if
(
quat
!=
0
)
{
#pragma offload_transfer target (mic:_cop) \
nocopy(quat:alloc_if(0) free_if(1))
}
lmp
->
memory
->
destroy
(
f_start
);
}
if
(
_separate_buffers
)
{
lmp
->
memory
->
destroy
(
_host_x
);
if
(
q
!=
0
)
lmp
->
memory
->
destroy
(
_host_q
);
if
(
quat
!=
0
)
lmp
->
memory
->
destroy
(
_host_quat
);
}
#endif
lmp
->
memory
->
destroy
(
x
);
if
(
q
!=
0
)
lmp
->
memory
->
destroy
(
q
);
if
(
quat
!=
0
)
lmp
->
memory
->
destroy
(
quat
);
lmp
->
memory
->
destroy
(
_f
);
_buf_size
=
_buf_local_size
=
0
;
}
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow
(
const
int
nall
,
const
int
nlocal
,
const
int
nthreads
,
const
int
offload_end
)
{
free_buffers
();
_buf_size
=
static_cast
<
double
>
(
nall
)
*
1.1
+
1
;
if
(
lmp
->
force
->
newton_pair
)
_buf_local_size
=
_buf_size
;
else
_buf_local_size
=
static_cast
<
double
>
(
nlocal
)
*
1.1
+
1
;
if
(
lmp
->
atom
->
torque
)
_buf_local_size
*=
2
;
const
int
f_stride
=
get_stride
(
_buf_local_size
);
lmp
->
memory
->
create
(
_x
,
_buf_size
,
"intel_x"
);
if
(
lmp
->
atom
->
q
!=
NULL
)
lmp
->
memory
->
create
(
_q
,
_buf_size
,
"intel_q"
);
if
(
lmp
->
atom
->
ellipsoid
!=
NULL
)
lmp
->
memory
->
create
(
_quat
,
_buf_size
,
"intel_quat"
);
lmp
->
memory
->
create
(
_f
,
f_stride
*
nthreads
,
"intel_f"
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
_separate_buffers
)
{
lmp
->
memory
->
create
(
_host_x
,
_buf_size
,
"intel_host_x"
);
if
(
lmp
->
atom
->
q
!=
NULL
)
lmp
->
memory
->
create
(
_host_q
,
_buf_size
,
"intel_host_q"
);
if
(
lmp
->
atom
->
ellipsoid
!=
NULL
)
lmp
->
memory
->
create
(
_host_quat
,
_buf_size
,
"intel_host_quat"
);
}
if
(
offload_end
>
0
)
{
lmp
->
memory
->
create
(
_off_f
,
f_stride
*
_off_threads
,
"intel_off_f"
);
const
atom_t
*
const
x
=
get_x
();
const
flt_t
*
const
q
=
get_q
();
const
vec3_acc_t
*
f_start
=
get_off_f
();
acc_t
*
ev_global
=
get_ev_global
();
if
(
lmp
->
atom
->
q
!=
NULL
)
{
if
(
x
!=
NULL
&&
q
!=
NULL
&&
f_start
!=
NULL
&&
ev_global
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(x,q:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
}
else
{
if
(
x
!=
NULL
&&
f_start
!=
NULL
&&
ev_global
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(x:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
}
if
(
lmp
->
atom
->
ellipsoid
!=
NULL
)
{
const
quat_t
*
const
quat
=
get_quat
();
if
(
quat
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(quat:length(_buf_size) alloc_if(1) free_if(0))
}
}
}
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
free_nmax
()
{
#ifdef _LMP_INTEL_OFFLOAD
if
(
_off_map_nmax
>
0
)
{
const
int
*
tag
=
_off_map_tag
;
const
int
*
special
=
_off_map_special
;
const
int
*
nspecial
=
_off_map_nspecial
;
const
int
*
bins
=
_off_map_bins
;
if
(
tag
!=
0
&&
special
!=
0
&&
nspecial
!=
0
&&
bins
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:alloc_if(0) free_if(1)) \
nocopy(special,nspecial:alloc_if(0) free_if(1)) \
nocopy(bins:alloc_if(0) free_if(1))
}
_off_map_nmax
=
0
;
}
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow_nmax
()
{
#ifdef _LMP_INTEL_OFFLOAD
free_nmax
();
int
*
special
,
*
nspecial
;
int
tag_length
,
special_length
,
nspecial_length
;
int
size
=
lmp
->
atom
->
nmax
;
if
(
lmp
->
atom
->
molecular
)
{
special
=
lmp
->
atom
->
special
[
0
];
nspecial
=
lmp
->
atom
->
nspecial
[
0
];
special_length
=
size
*
lmp
->
atom
->
maxspecial
;
nspecial_length
=
size
*
3
;
tag_length
=
size
;
}
else
{
special
=
&
_special_holder
;
nspecial
=
&
_nspecial_holder
;
special_length
=
1
;
nspecial_length
=
1
;
tag_length
=
1
;
}
int
*
tag
=
lmp
->
atom
->
tag
;
int
*
bins
=
lmp
->
neighbor
->
bins
;
#pragma offload_transfer target(mic:_cop) \
nocopy(bins:length(size) alloc_if(1) free_if(0)) \
nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \
nocopy(special:length(special_length) alloc_if(1) free_if(0)) \
nocopy(nspecial:length(nspecial_length) alloc_if(1) free_if(0))
_off_map_tag
=
tag
;
_off_map_special
=
special
;
_off_map_nspecial
=
nspecial
;
_off_map_nmax
=
size
;
_off_map_bins
=
bins
;
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
free_local
()
{
if
(
_off_map_maxlocal
>
0
)
{
int
*
cnumneigh
=
_cnumneigh
;
#ifdef _LMP_INTEL_OFFLOAD
if
(
_off_map_ilist
!=
NULL
)
{
const
int
*
ilist
=
_off_map_ilist
;
const
int
*
numneigh
=
_off_map_numneigh
;
_off_map_ilist
=
NULL
;
if
(
numneigh
!=
0
&&
ilist
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist,numneigh,cnumneigh:alloc_if(0) free_if(1))
}
}
#endif
lmp
->
memory
->
destroy
(
cnumneigh
);
_off_map_maxlocal
=
0
;
}
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow_local
(
NeighList
*
list
,
const
int
offload_end
)
{
free_local
();
int
size
=
list
->
get_maxlocal
();
lmp
->
memory
->
create
(
_cnumneigh
,
size
,
"_cnumneigh"
);
_off_map_maxlocal
=
size
;
#ifdef _LMP_INTEL_OFFLOAD
if
(
offload_end
>
0
)
{
int
*
numneigh
=
list
->
numneigh
;
int
*
ilist
=
list
->
ilist
;
int
*
cnumneigh
=
_cnumneigh
;
if
(
cnumneigh
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(ilist:length(size) alloc_if(1) free_if(0)) \
nocopy(numneigh:length(size) alloc_if(1) free_if(0)) \
nocopy(cnumneigh:length(size) alloc_if(1) free_if(0))
}
_off_map_ilist
=
ilist
;
_off_map_numneigh
=
numneigh
;
}
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
free_binhead
()
{
#ifdef _LMP_INTEL_OFFLOAD
if
(
_off_map_maxhead
>
0
)
{
const
int
*
binhead
=
_off_map_binhead
;
if
(
binhead
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(binhead:alloc_if(0) free_if(1))
}
_off_map_maxhead
=
0
;
}
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow_binhead
()
{
#ifdef _LMP_INTEL_OFFLOAD
free_binhead
();
int
*
binhead
=
lmp
->
neighbor
->
binhead
;
const
int
maxhead
=
lmp
->
neighbor
->
maxhead
;
#pragma offload_transfer target(mic:_cop) \
nocopy(binhead:length(maxhead) alloc_if(1) free_if(0))
_off_map_binhead
=
binhead
;
_off_map_maxhead
=
maxhead
;
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
free_nbor_list
()
{
if
(
_list_alloc_atoms
>
0
)
{
lmp
->
memory
->
destroy
(
_list_alloc
);
_list_alloc_atoms
=
0
;
#ifdef _LMP_INTEL_OFFLOAD
if
(
_off_list_alloc
)
{
int
*
list_alloc
=
_list_alloc
;
int
*
special_flag
=
lmp
->
neighbor
->
special_flag_alloc
();
int
*
stencil
=
_off_map_stencil
;
if
(
list_alloc
!=
0
&&
special_flag
!=
0
&&
stencil
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(special_flag,stencil:alloc_if(0) free_if(1)) \
nocopy(list_alloc:alloc_if(0) free_if(1))
}
_off_list_alloc
=
false
;
}
#endif
}
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow_nbor_list
(
NeighList
*
list
,
const
int
nlocal
,
const
int
offload_end
)
{
free_nbor_list
();
_list_alloc_atoms
=
1.10
*
nlocal
;
int
list_alloc_size
=
(
_list_alloc_atoms
+
_off_threads
)
*
get_max_nbors
();
lmp
->
memory
->
create
(
_list_alloc
,
list_alloc_size
,
"_list_alloc"
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
offload_end
>
0
)
{
int
*
list_alloc
=
_list_alloc
;
int
*
special_flag
=
lmp
->
neighbor
->
special_flag
;
int
*
stencil
=
list
->
stencil
;
if
(
special_flag
!=
NULL
&&
list_alloc
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
in(special_flag:length(4) alloc_if(1) free_if(0)) \
in(stencil:length(list->maxstencil) alloc_if(1) free_if(0)) \
nocopy(list_alloc:length(list_alloc_size) alloc_if(1) free_if(0))
_off_map_stencil
=
stencil
;
_off_list_alloc
=
true
;
}
}
#endif
}
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
_grow_stencil
(
NeighList
*
list
)
{
#ifdef _LMP_INTEL_OFFLOAD
int
*
stencil
=
_off_map_stencil
;
#pragma offload_transfer target(mic:_cop) \
nocopy(stencil:alloc_if(0) free_if(1))
stencil
=
list
->
stencil
;
#pragma offload_transfer target(mic:_cop) \
in(stencil:length(list->maxstencil) alloc_if(1) free_if(0))
_off_map_stencil
=
stencil
;
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
IntelBuffers
<
flt_t
,
acc_t
>::
set_ntypes
(
const
int
ntypes
)
{
if
(
ntypes
!=
_ntypes
)
{
if
(
_ntypes
>
0
)
{
#ifdef _LMP_INTEL_OFFLOAD
flt_t
*
cutneighsqo
=
_cutneighsq
[
0
];
if
(
cutneighsqo
!=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighsqo:alloc_if(0) free_if(1))
}
#endif
lmp
->
memory
->
destroy
(
_cutneighsq
);
}
if
(
ntypes
>
0
)
{
lmp
->
memory
->
create
(
_cutneighsq
,
ntypes
,
ntypes
,
"_cutneighsq"
);
#ifdef _LMP_INTEL_OFFLOAD
flt_t
*
cutneighsqo
=
_cutneighsq
[
0
];
if
(
cutneighsqo
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(cutneighsqo:length(ntypes * ntypes) alloc_if(1) free_if(0))
}
#endif
}
_ntypes
=
ntypes
;
}
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
double
IntelBuffers
<
flt_t
,
acc_t
>::
memory_usage
(
const
int
nthreads
)
{
double
tmem
=
sizeof
(
atom_t
);
if
(
lmp
->
atom
->
q
)
tmem
+=
sizeof
(
flt_t
);
if
(
lmp
->
atom
->
torque
)
tmem
+=
sizeof
(
quat_t
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
_separate_buffers
)
tmem
*=
2
;
#endif
tmem
*=
_buf_size
;
const
int
fstride
=
get_stride
(
_buf_local_size
);
tmem
+=
fstride
*
nthreads
*
sizeof
(
vec3_acc_t
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
_off_f
)
tmem
+=
fstride
*
_off_threads
*
sizeof
(
vec3_acc_t
);
#endif
tmem
+=
_off_map_maxlocal
*
sizeof
(
int
);
tmem
+=
(
_list_alloc_atoms
+
_off_threads
)
*
get_max_nbors
()
*
sizeof
(
int
);
tmem
+=
_ntypes
*
_ntypes
*
sizeof
(
int
);
}
/* ---------------------------------------------------------------------- */
template
class
IntelBuffers
<
float
,
float
>
;
template
class
IntelBuffers
<
float
,
double
>
;
template
class
IntelBuffers
<
double
,
double
>
;
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