Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F81174946
pair_buck_intel.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Sep 4, 14:17
Size
15 KB
Mime Type
text/x-c++
Expires
Fri, Sep 6, 14:17 (2 d)
Engine
blob
Format
Raw Data
Handle
20291856
Attached To
rLAMMPS lammps
pair_buck_intel.cpp
View Options
/* -*- c++ -*- ----------------------------------------------------------
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 author: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
#include "math.h"
#include "pair_buck_intel.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "group.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "memory.h"
#include "suffix.h"
#include "force.h"
#include "modify.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define C_FORCE_T typename ForceConst<flt_t>::c_force_t
#define C_ENERGY_T typename ForceConst<flt_t>::c_energy_t
PairBuckIntel
::
PairBuckIntel
(
LAMMPS
*
lmp
)
:
PairBuck
(
lmp
)
{
suffix_flag
|=
Suffix
::
INTEL
;
}
PairBuckIntel
::~
PairBuckIntel
()
{
}
void
PairBuckIntel
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
fix
->
precision
()
==
FixIntel
::
PREC_MODE_MIXED
)
compute
<
float
,
double
>
(
eflag
,
vflag
,
fix
->
get_mixed_buffers
(),
force_const_single
);
else
if
(
fix
->
precision
()
==
FixIntel
::
PREC_MODE_DOUBLE
)
compute
<
double
,
double
>
(
eflag
,
vflag
,
fix
->
get_double_buffers
(),
force_const_double
);
else
compute
<
float
,
float
>
(
eflag
,
vflag
,
fix
->
get_single_buffers
(),
force_const_single
);
fix
->
balance_stamp
();
vflag_fdotr
=
0
;
}
template
<
class
flt_t
,
class
acc_t
>
void
PairBuckIntel
::
compute
(
int
eflag
,
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
evflag
=
vflag_fdotr
=
0
;
const
int
inum
=
list
->
inum
;
const
int
nthreads
=
comm
->
nthreads
;
const
int
host_start
=
fix
->
host_start_pair
();
const
int
offload_end
=
fix
->
offload_end_pair
();
const
int
ago
=
neighbor
->
ago
;
if
(
ago
!=
0
&&
fix
->
separate_buffers
()
==
0
)
{
fix
->
start_watch
(
TIME_PACK
);
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
#endif
{
int
ifrom
,
ito
,
tid
;
IP_PRE_omp_range_id_align
(
ifrom
,
ito
,
tid
,
atom
->
nlocal
+
atom
->
nghost
,
nthreads
,
sizeof
(
ATOM_T
));
buffers
->
thr_pack
(
ifrom
,
ito
,
ago
);
}
fix
->
stop_watch
(
TIME_PACK
);
}
if
(
evflag
||
vflag_fdotr
)
{
int
ovflag
=
0
;
if
(
vflag_fdotr
)
ovflag
=
2
;
else
if
(
vflag
)
ovflag
=
1
;
if
(
eflag
)
{
if
(
force
->
newton_pair
)
{
eval
<
1
,
1
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
1
,
1
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
);
}
else
{
eval
<
1
,
1
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
1
,
1
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
);
}
}
else
{
if
(
force
->
newton_pair
)
{
eval
<
1
,
0
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
1
,
0
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
);
}
else
{
eval
<
1
,
0
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
1
,
0
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
);
}
}
}
else
{
if
(
force
->
newton_pair
)
{
eval
<
0
,
0
,
1
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
0
,
0
,
1
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
);
}
else
{
eval
<
0
,
0
,
0
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
);
eval
<
0
,
0
,
0
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
);
}
}
}
/* ---------------------------------------------------------------------- */
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
,
class
flt_t
,
class
acc_t
>
void
PairBuckIntel
::
eval
(
const
int
offload
,
const
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
,
const
int
astart
,
const
int
aend
)
{
const
int
inum
=
aend
-
astart
;
if
(
inum
==
0
)
return
;
int
nlocal
,
nall
,
minlocal
;
fix
->
get_buffern
(
offload
,
nlocal
,
nall
,
minlocal
);
const
int
ago
=
neighbor
->
ago
;
IP_PRE_pack_separate_buffers
(
fix
,
buffers
,
ago
,
offload
,
nlocal
,
nall
);
ATOM_T
*
_noalias
const
x
=
buffers
->
get_x
(
offload
);
const
int
*
_noalias
const
numneigh
=
list
->
numneigh
;
const
int
*
_noalias
const
cnumneigh
=
buffers
->
cnumneigh
(
list
);
const
int
*
_noalias
const
firstneigh
=
buffers
->
firstneigh
(
list
);
const
flt_t
*
_noalias
const
special_lj
=
fc
.
special_lj
;
const
C_FORCE_T
*
_noalias
const
c_force
=
fc
.
c_force
[
0
];
const
C_ENERGY_T
*
_noalias
const
c_energy
=
fc
.
c_energy
[
0
];
const
int
ntypes
=
atom
->
ntypes
+
1
;
const
int
eatom
=
this
->
eflag_atom
;
// Determine how much data to transfer
int
x_size
,
q_size
,
f_stride
,
ev_size
,
separate_flag
;
IP_PRE_get_transfern
(
ago
,
NEWTON_PAIR
,
EVFLAG
,
EFLAG
,
vflag
,
buffers
,
offload
,
fix
,
separate_flag
,
x_size
,
q_size
,
ev_size
,
f_stride
);
int
tc
;
FORCE_T
*
_noalias
f_start
;
acc_t
*
_noalias
ev_global
;
IP_PRE_get_buffers
(
offload
,
buffers
,
fix
,
tc
,
f_start
,
ev_global
);
const
int
nthreads
=
tc
;
#ifdef _LMP_INTEL_OFFLOAD
int
*
overflow
=
fix
->
get_off_overflow_flag
();
double
*
timer_compute
=
fix
->
off_watch_pair
();
// Redeclare as local variables for offload
if
(
offload
)
fix
->
start_watch
(
TIME_OFFLOAD_LATENCY
);
#pragma offload target(mic:_cop) if(offload) \
in(special_lj:length(0) alloc_if(0) free_if(0)) \
in(c_force, c_energy:length(0) alloc_if(0) free_if(0)) \
in(firstneigh:length(0) alloc_if(0) free_if(0)) \
in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
in(numneigh:length(0) alloc_if(0) free_if(0)) \
in(x:length(x_size) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \
in(f_stride,nlocal,minlocal,separate_flag,offload) \
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
out(timer_compute:length(1) alloc_if(0) free_if(0)) \
signal(f_start)
#endif
{
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*
timer_compute
=
MIC_Wtime
();
#endif
IP_PRE_repack_for_offload
(
NEWTON_PAIR
,
separate_flag
,
nlocal
,
nall
,
f_stride
,
x
,
0
);
acc_t
oevdwl
,
ov0
,
ov1
,
ov2
,
ov3
,
ov4
,
ov5
;
if
(
EVFLAG
)
{
oevdwl
=
(
acc_t
)
0
;
if
(
vflag
)
ov0
=
ov1
=
ov2
=
ov3
=
ov4
=
ov5
=
(
acc_t
)
0
;
}
// loop over neighbors of my atoms
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(f_start,f_stride,nlocal,nall,minlocal) \
reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
#endif
{
int
iifrom
,
iito
,
tid
;
IP_PRE_omp_range_id
(
iifrom
,
iito
,
tid
,
inum
,
nthreads
);
iifrom
+=
astart
;
iito
+=
astart
;
FORCE_T
*
_noalias
const
f
=
f_start
-
minlocal
+
(
tid
*
f_stride
);
memset
(
f
+
minlocal
,
0
,
f_stride
*
sizeof
(
FORCE_T
));
for
(
int
i
=
iifrom
;
i
<
iito
;
++
i
)
{
const
int
itype
=
x
[
i
].
w
;
const
int
ptr_off
=
itype
*
ntypes
;
const
C_FORCE_T
*
_noalias
const
c_forcei
=
c_force
+
ptr_off
;
const
C_ENERGY_T
*
_noalias
const
c_energyi
=
c_energy
+
ptr_off
;
const
int
*
_noalias
const
jlist
=
firstneigh
+
cnumneigh
[
i
];
const
int
jnum
=
numneigh
[
i
];
acc_t
fxtmp
,
fytmp
,
fztmp
,
fwtmp
;
acc_t
sevdwl
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
;
const
flt_t
xtmp
=
x
[
i
].
x
;
const
flt_t
ytmp
=
x
[
i
].
y
;
const
flt_t
ztmp
=
x
[
i
].
z
;
fxtmp
=
fytmp
=
fztmp
=
(
acc_t
)
0
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
fwtmp
=
sevdwl
=
(
acc_t
)
0
;
if
(
vflag
==
1
)
sv0
=
sv1
=
sv2
=
sv3
=
sv4
=
sv5
=
(
acc_t
)
0
;
}
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
sv0, sv1, sv2, sv3, sv4, sv5)
#endif
for
(
int
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
flt_t
forcebuck
,
evdwl
;
forcebuck
=
evdwl
=
(
flt_t
)
0.0
;
const
int
sbindex
=
jlist
[
jj
]
>>
SBBITS
&
3
;
const
int
j
=
jlist
[
jj
]
&
NEIGHMASK
;
const
flt_t
delx
=
xtmp
-
x
[
j
].
x
;
const
flt_t
dely
=
ytmp
-
x
[
j
].
y
;
const
flt_t
delz
=
ztmp
-
x
[
j
].
z
;
const
int
jtype
=
x
[
j
].
w
;
const
flt_t
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
flt_t
r
=
sqrt
(
rsq
);
const
flt_t
r2inv
=
(
flt_t
)
1.0
/
rsq
;
#ifdef INTEL_VMASK
if
(
rsq
<
c_forcei
[
jtype
].
cutsq
)
{
#endif
const
flt_t
r6inv
=
r2inv
*
r2inv
*
r2inv
;
const
flt_t
rexp
=
exp
(
-
r
*
c_forcei
[
jtype
].
rhoinv
);
forcebuck
=
r
*
rexp
*
c_forcei
[
jtype
].
buck1
-
r6inv
*
c_forcei
[
jtype
].
buck2
;
#ifndef INTEL_VMASK
if
(
rsq
>
c_forcei
[
jtype
].
cutsq
)
forcebuck
=
(
flt_t
)
0.0
;
#endif
if
(
EFLAG
)
{
evdwl
=
rexp
*
c_energyi
[
jtype
].
a
-
r6inv
*
c_energyi
[
jtype
].
c
-
c_energyi
[
jtype
].
offset
;
#ifndef INTEL_VMASK
if
(
rsq
>
c_forcei
[
jtype
].
cutsq
)
evdwl
=
(
flt_t
)
0.0
;
#endif
}
if
(
sbindex
)
{
const
flt_t
factor_lj
=
special_lj
[
sbindex
];
forcebuck
*=
factor_lj
;
if
(
EFLAG
)
evdwl
*=
factor_lj
;
}
const
flt_t
fpair
=
forcebuck
*
r2inv
;
fxtmp
+=
delx
*
fpair
;
fytmp
+=
dely
*
fpair
;
fztmp
+=
delz
*
fpair
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
f
[
j
].
x
-=
delx
*
fpair
;
f
[
j
].
y
-=
dely
*
fpair
;
f
[
j
].
z
-=
delz
*
fpair
;
}
if
(
EVFLAG
)
{
flt_t
ev_pre
=
(
flt_t
)
0
;
if
(
NEWTON_PAIR
||
i
<
nlocal
)
ev_pre
+=
(
flt_t
)
0.5
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
ev_pre
+=
(
flt_t
)
0.5
;
if
(
EFLAG
)
{
sevdwl
+=
ev_pre
*
evdwl
;
if
(
eatom
)
{
if
(
NEWTON_PAIR
||
i
<
nlocal
)
fwtmp
+=
(
flt_t
)
0.5
*
evdwl
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
f
[
j
].
w
+=
(
flt_t
)
0.5
*
evdwl
;
}
}
IP_PRE_ev_tally_nbor
(
vflag
,
ev_pre
,
fpair
,
delx
,
dely
,
delz
);
}
#ifdef INTEL_VMASK
}
#endif
}
// for jj
f
[
i
].
x
+=
fxtmp
;
f
[
i
].
y
+=
fytmp
;
f
[
i
].
z
+=
fztmp
;
IP_PRE_ev_tally_atom
(
EVFLAG
,
EFLAG
,
vflag
,
f
,
fwtmp
);
}
// for ii
#ifndef _LMP_INTEL_OFFLOAD
if
(
vflag
==
2
)
#endif
{
#if defined(_OPENMP)
#pragma omp barrier
#endif
IP_PRE_fdotr_acc_force
(
NEWTON_PAIR
,
EVFLAG
,
EFLAG
,
vflag
,
eatom
,
nall
,
nlocal
,
minlocal
,
nthreads
,
f_start
,
f_stride
,
x
,
offload
);
}
}
// end of omp parallel region
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
ev_global
[
0
]
=
oevdwl
;
ev_global
[
1
]
=
(
acc_t
)
0
;
}
if
(
vflag
)
{
ev_global
[
2
]
=
ov0
;
ev_global
[
3
]
=
ov1
;
ev_global
[
4
]
=
ov2
;
ev_global
[
5
]
=
ov3
;
ev_global
[
6
]
=
ov4
;
ev_global
[
7
]
=
ov5
;
}
}
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
*
timer_compute
=
MIC_Wtime
()
-
*
timer_compute
;
#endif
}
// end of offload region
if
(
offload
)
fix
->
stop_watch
(
TIME_OFFLOAD_LATENCY
);
else
fix
->
stop_watch
(
TIME_HOST_PAIR
);
if
(
EVFLAG
)
fix
->
add_result_array
(
f_start
,
ev_global
,
offload
,
eatom
,
0
,
vflag
);
else
fix
->
add_result_array
(
f_start
,
0
,
offload
);
}
void
PairBuckIntel
::
init_style
()
{
PairBuck
::
init_style
();
neighbor
->
requests
[
neighbor
->
nrequest
-
1
]
->
intel
=
1
;
int
ifix
=
modify
->
find_fix
(
"package_intel"
);
if
(
ifix
<
0
)
error
->
all
(
FLERR
,
"The 'package intel' command is required for /intel styles"
);
fix
=
static_cast
<
FixIntel
*>
(
modify
->
fix
[
ifix
]);
fix
->
pair_init_check
();
#ifdef _LMP_INTEL_OFFLOAD
_cop
=
fix
->
coprocessor_number
();
#endif
if
(
fix
->
precision
()
==
FixIntel
::
PREC_MODE_MIXED
)
pack_force_const
(
force_const_single
,
fix
->
get_mixed_buffers
());
else
if
(
fix
->
precision
()
==
FixIntel
::
PREC_MODE_DOUBLE
)
pack_force_const
(
force_const_double
,
fix
->
get_double_buffers
());
else
pack_force_const
(
force_const_single
,
fix
->
get_single_buffers
());
}
template
<
class
flt_t
,
class
acc_t
>
void
PairBuckIntel
::
pack_force_const
(
ForceConst
<
flt_t
>
&
fc
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
)
{
int
tp1
=
atom
->
ntypes
+
1
;
fc
.
set_ntypes
(
tp1
,
memory
,
_cop
);
buffers
->
set_ntypes
(
tp1
);
flt_t
**
cutneighsq
=
buffers
->
get_cutneighsq
();
// Repeat cutsq calculation because done after call to init_style
double
cut
,
cutneigh
;
for
(
int
i
=
1
;
i
<=
atom
->
ntypes
;
i
++
)
{
for
(
int
j
=
i
;
j
<=
atom
->
ntypes
;
j
++
)
{
if
(
setflag
[
i
][
j
]
!=
0
||
(
setflag
[
i
][
i
]
!=
0
&&
setflag
[
j
][
j
]
!=
0
))
{
cut
=
init_one
(
i
,
j
);
cutneigh
=
cut
+
neighbor
->
skin
;
cutsq
[
i
][
j
]
=
cutsq
[
j
][
i
]
=
cut
*
cut
;
cutneighsq
[
i
][
j
]
=
cutneighsq
[
j
][
i
]
=
cutneigh
*
cutneigh
;
}
}
}
for
(
int
i
=
0
;
i
<
4
;
i
++
)
{
fc
.
special_lj
[
i
]
=
force
->
special_lj
[
i
];
fc
.
special_lj
[
0
]
=
1.0
;
}
for
(
int
i
=
0
;
i
<
tp1
;
i
++
)
{
for
(
int
j
=
0
;
j
<
tp1
;
j
++
)
{
fc
.
c_force
[
i
][
j
].
buck1
=
buck1
[
i
][
j
];
fc
.
c_force
[
i
][
j
].
buck2
=
buck2
[
i
][
j
];
fc
.
c_force
[
i
][
j
].
rhoinv
=
rhoinv
[
i
][
j
];
fc
.
c_force
[
i
][
j
].
cutsq
=
cutsq
[
i
][
j
];
fc
.
c_energy
[
i
][
j
].
a
=
a
[
i
][
j
];
fc
.
c_energy
[
i
][
j
].
c
=
c
[
i
][
j
];
fc
.
c_energy
[
i
][
j
].
offset
=
offset
[
i
][
j
];
}
}
#ifdef _LMP_INTEL_OFFLOAD
if
(
_cop
<
0
)
return
;
flt_t
*
special_lj
=
fc
.
special_lj
;
C_FORCE_T
*
c_force
=
fc
.
c_force
[
0
];
C_ENERGY_T
*
c_energy
=
fc
.
c_energy
[
0
];
flt_t
*
ocutneighsq
=
cutneighsq
[
0
];
int
tp1sq
=
tp1
*
tp1
;
#pragma offload_transfer target(mic:_cop) \
in(special_lj: length(4) alloc_if(0) free_if(0)) \
in(c_force, c_energy: length(tp1sq) alloc_if(0) free_if(0)) \
in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
>
void
PairBuckIntel
::
ForceConst
<
flt_t
>::
set_ntypes
(
const
int
ntypes
,
Memory
*
memory
,
const
int
cop
)
{
if
(
(
ntypes
!=
_ntypes
)
)
{
if
(
_ntypes
>
0
)
{
#ifdef _LMP_INTEL_OFFLOAD
flt_t
*
ospecial_lj
=
special_lj
;
c_force_t
*
oc_force
=
c_force
[
0
];
c_energy_t
*
oc_energy
=
c_energy
[
0
];
if
(
ospecial_lj
!=
NULL
&&
oc_force
!=
NULL
&&
oc_energy
!=
NULL
&&
_cop
>=
0
)
{
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: alloc_if(0) free_if(1)) \
nocopy(oc_force, oc_energy: alloc_if(0) free_if(1))
}
#endif
_memory
->
destroy
(
c_force
);
_memory
->
destroy
(
c_energy
);
}
if
(
ntypes
>
0
)
{
_cop
=
cop
;
memory
->
create
(
c_force
,
ntypes
,
ntypes
,
"fc.c_force"
);
memory
->
create
(
c_energy
,
ntypes
,
ntypes
,
"fc.c_energy"
);
#ifdef _LMP_INTEL_OFFLOAD
flt_t
*
ospecial_lj
=
special_lj
;
c_force_t
*
oc_force
=
c_force
[
0
];
c_energy_t
*
oc_energy
=
c_energy
[
0
];
int
tp1sq
=
ntypes
*
ntypes
;
if
(
ospecial_lj
!=
NULL
&&
oc_force
!=
NULL
&&
oc_energy
!=
NULL
&&
cop
>=
0
)
{
#pragma offload_transfer target(mic:cop) \
nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
nocopy(oc_force: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(oc_energy: length(tp1sq) alloc_if(1) free_if(0))
}
#endif
}
}
_ntypes
=
ntypes
;
_memory
=
memory
;
}
Event Timeline
Log In to Comment