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pair_sw_intel.cpp
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Tue, Sep 3, 02:01
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Thu, Sep 5, 02:01 (1 d, 23 h)
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rLAMMPS lammps
pair_sw_intel.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 author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "pair_sw_intel.h"
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(push,target(mic))
#endif
#include <cmath>
#ifdef _LMP_INTEL_OFFLOAD
#pragma offload_attribute(pop)
#endif
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "atom.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "modify.h"
#include "suffix.h"
#ifdef LMP_USE_AVXCD
#define OUTER_CHUNK 1
#include "intel_simd.h"
using
namespace
ip_simd
;
#endif
using
namespace
LAMMPS_NS
;
#define FC_PACKED0_T typename ForceConst<flt_t>::fc_packed0
#define FC_PACKED1_T typename ForceConst<flt_t>::fc_packed1
#define FC_PACKED1p2_T typename ForceConst<flt_t>::fc_packed1p2
#define FC_PACKED2_T typename ForceConst<flt_t>::fc_packed2
#define FC_PACKED3_T typename ForceConst<flt_t>::fc_packed3
#define MAXLINE 1024
#define DELTA 4
/* ---------------------------------------------------------------------- */
PairSWIntel
::
PairSWIntel
(
LAMMPS
*
lmp
)
:
PairSW
(
lmp
)
{
suffix_flag
|=
Suffix
::
INTEL
;
}
/* ---------------------------------------------------------------------- */
PairSWIntel
::~
PairSWIntel
()
{
}
/* ---------------------------------------------------------------------- */
void
PairSWIntel
::
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
PairSWIntel
::
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
(
_onetype
)
{
if
(
_spq
)
{
if
(
evflag
||
vflag_fdotr
)
{
int
ovflag
=
0
;
if
(
vflag_fdotr
)
ovflag
=
2
;
else
if
(
vflag
)
ovflag
=
1
;
if
(
eflag
)
{
eval
<
1
,
1
,
1
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
1
,
1
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
else
{
eval
<
1
,
1
,
1
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
1
,
1
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
eval
<
1
,
1
,
0
,
0
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
1
,
0
,
0
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
if
(
evflag
||
vflag_fdotr
)
{
int
ovflag
=
0
;
if
(
vflag_fdotr
)
ovflag
=
2
;
else
if
(
vflag
)
ovflag
=
1
;
if
(
eflag
)
{
eval
<
0
,
1
,
1
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
1
,
1
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
else
{
eval
<
0
,
1
,
1
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
1
,
1
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
eval
<
0
,
1
,
0
,
0
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
1
,
0
,
0
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
}
else
{
if
(
_spq
)
{
if
(
evflag
||
vflag_fdotr
)
{
int
ovflag
=
0
;
if
(
vflag_fdotr
)
ovflag
=
2
;
else
if
(
vflag
)
ovflag
=
1
;
if
(
eflag
)
{
eval
<
1
,
0
,
1
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
0
,
1
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
else
{
eval
<
1
,
0
,
1
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
0
,
1
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
eval
<
1
,
0
,
0
,
0
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
1
,
0
,
0
,
0
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
if
(
evflag
||
vflag_fdotr
)
{
int
ovflag
=
0
;
if
(
vflag_fdotr
)
ovflag
=
2
;
else
if
(
vflag
)
ovflag
=
1
;
if
(
eflag
)
{
eval
<
0
,
0
,
1
,
1
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
0
,
1
,
1
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
else
{
eval
<
0
,
0
,
1
,
0
>
(
1
,
ovflag
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
0
,
1
,
0
>
(
0
,
ovflag
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
else
{
eval
<
0
,
0
,
0
,
0
>
(
1
,
0
,
buffers
,
fc
,
0
,
offload_end
,
_offload_pad
);
eval
<
0
,
0
,
0
,
0
>
(
0
,
0
,
buffers
,
fc
,
host_start
,
inum
,
_host_pad
);
}
}
}
}
/* ---------------------------------------------------------------------- */
#ifndef LMP_USE_AVXCD
template
<
int
SPQ
,
int
ONETYPE
,
int
EVFLAG
,
int
EFLAG
,
class
flt_t
,
class
acc_t
>
void
PairSWIntel
::
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
pad_width
)
{
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
numneighhalf
=
buffers
->
get_atombin
();
const
int
*
_noalias
const
numneigh
=
list
->
numneigh
;
const
int
*
_noalias
const
cnumneigh
=
buffers
->
cnumneigh
(
list
);
const
int
*
_noalias
const
firstneigh
=
buffers
->
firstneigh
(
list
);
const
FC_PACKED0_T
*
_noalias
const
p2
=
fc
.
p2
[
0
];
const
FC_PACKED1_T
*
_noalias
const
p2f
=
fc
.
p2f
[
0
];
const
FC_PACKED1p2_T
*
_noalias
const
p2f2
=
fc
.
p2f2
[
0
];
const
FC_PACKED2_T
*
_noalias
const
p2e
=
fc
.
p2e
[
0
];
const
FC_PACKED3_T
*
_noalias
const
p3
=
fc
.
p3
[
0
][
0
];
flt_t
*
_noalias
const
ccachex
=
buffers
->
get_ccachex
();
flt_t
*
_noalias
const
ccachey
=
buffers
->
get_ccachey
();
flt_t
*
_noalias
const
ccachez
=
buffers
->
get_ccachez
();
flt_t
*
_noalias
const
ccachew
=
buffers
->
get_ccachew
();
int
*
_noalias
const
ccachei
=
buffers
->
get_ccachei
();
int
*
_noalias
const
ccachej
=
buffers
->
get_ccachej
();
const
int
ccache_stride
=
_ccache_stride
;
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*/
1
,
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
double
*
timer_compute
=
fix
->
off_watch_pair
();
int
*
overflow
=
fix
->
get_off_overflow_flag
();
if
(
offload
)
fix
->
start_watch
(
TIME_OFFLOAD_LATENCY
);
#pragma offload target(mic:_cop) if(offload) \
in(p2,p2f,p2f2,p2e,p3: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(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
in(astart,nlocal,f_stride,minlocal,separate_flag,pad_width) \
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
(
1
,
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
;
}
#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
));
const
int
toffs
=
tid
*
ccache_stride
;
flt_t
*
_noalias
const
tdelx
=
ccachex
+
toffs
;
flt_t
*
_noalias
const
tdely
=
ccachey
+
toffs
;
flt_t
*
_noalias
const
tdelz
=
ccachez
+
toffs
;
flt_t
*
_noalias
const
trsq
=
ccachew
+
toffs
;
int
*
_noalias
const
tj
=
ccachei
+
toffs
;
int
*
_noalias
const
tjtype
=
ccachej
+
toffs
;
// loop over full neighbor list of my atoms
flt_t
cutsq
,
cut
,
powerp
,
powerq
,
sigma
,
c1
,
c2
,
c3
,
c4
,
c5
,
c6
;
flt_t
sigma_gamma
,
costheta
,
lambda_epsilon
,
lambda_epsilon2
;
if
(
ONETYPE
)
{
cutsq
=
p2
[
3
].
cutsq
;
cut
=
p2f
[
3
].
cut
;
sigma
=
p2f
[
3
].
sigma
;
c1
=
p2f2
[
3
].
c1
;
c2
=
p2f2
[
3
].
c2
;
c3
=
p2f2
[
3
].
c3
;
c4
=
p2f2
[
3
].
c4
;
sigma_gamma
=
p2
[
3
].
sigma_gamma
;
costheta
=
p3
[
7
].
costheta
;
lambda_epsilon
=
p3
[
7
].
lambda_epsilon
;
lambda_epsilon2
=
p3
[
7
].
lambda_epsilon2
;
if
(
SPQ
==
0
)
{
powerp
=
p2f
[
3
].
powerp
;
powerq
=
p2f
[
3
].
powerq
;
}
if
(
EFLAG
)
{
c5
=
p2e
[
3
].
c5
;
c6
=
p2e
[
3
].
c6
;
}
}
for
(
int
i
=
iifrom
;
i
<
iito
;
++
i
)
{
int
itype
,
itype_offset
;
const
flt_t
xtmp
=
x
[
i
].
x
;
const
flt_t
ytmp
=
x
[
i
].
y
;
const
flt_t
ztmp
=
x
[
i
].
z
;
if
(
!
ONETYPE
)
{
itype
=
x
[
i
].
w
;
itype_offset
=
itype
*
ntypes
;
}
const
int
*
_noalias
const
jlist
=
firstneigh
+
cnumneigh
[
i
];
const
int
jnum
=
numneigh
[
i
];
const
int
jnumhalf
=
numneighhalf
[
i
];
acc_t
fxtmp
,
fytmp
,
fztmp
,
fwtmp
;
acc_t
sevdwl
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
;
fxtmp
=
fytmp
=
fztmp
=
(
acc_t
)
0.0
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
fwtmp
=
sevdwl
=
(
acc_t
)
0
;
if
(
vflag
==
1
)
sv0
=
sv1
=
sv2
=
sv3
=
sv4
=
sv5
=
(
acc_t
)
0
;
}
int
ejnum
=
0
,
ejnumhalf
=
0
;
for
(
int
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
int
j
=
jlist
[
jj
];
j
&=
NEIGHMASK
;
const
flt_t
delx
=
x
[
j
].
x
-
xtmp
;
const
flt_t
dely
=
x
[
j
].
y
-
ytmp
;
const
flt_t
delz
=
x
[
j
].
z
-
ztmp
;
int
jtype
,
ijtype
;
if
(
!
ONETYPE
)
{
jtype
=
x
[
j
].
w
;
ijtype
=
itype_offset
+
jtype
;
cutsq
=
p2
[
ijtype
].
cutsq
;
}
const
flt_t
rsq1
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
if
(
rsq1
<
cutsq
)
{
tdelx
[
ejnum
]
=
delx
;
tdely
[
ejnum
]
=
dely
;
tdelz
[
ejnum
]
=
delz
;
trsq
[
ejnum
]
=
rsq1
;
tj
[
ejnum
]
=
j
;
if
(
!
ONETYPE
)
tjtype
[
ejnum
]
=
jtype
;
ejnum
++
;
if
(
jj
<
jnumhalf
)
ejnumhalf
++
;
}
}
int
ejnum_pad
=
ejnum
;
while
(
(
ejnum_pad
%
pad_width
)
!=
0
)
{
tdelx
[
ejnum_pad
]
=
(
flt_t
)
0.0
;
tdely
[
ejnum_pad
]
=
(
flt_t
)
0.0
;
tdelz
[
ejnum_pad
]
=
(
flt_t
)
0.0
;
trsq
[
ejnum_pad
]
=
p2
[
3
].
cutsq
+
(
flt_t
)
1.0
;
tj
[
ejnum_pad
]
=
nall
;
if
(
!
ONETYPE
)
tjtype
[
ejnum_pad
]
=
0
;
ejnum_pad
++
;
}
#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
<
ejnum_pad
;
jj
++
)
{
acc_t
fjxtmp
,
fjytmp
,
fjztmp
,
fjtmp
;
fjxtmp
=
fjytmp
=
fjztmp
=
(
acc_t
)
0.0
;
if
(
EFLAG
)
fjtmp
=
(
acc_t
)
0.0
;
int
ijtype
;
const
flt_t
delx
=
tdelx
[
jj
];
const
flt_t
dely
=
tdely
[
jj
];
const
flt_t
delz
=
tdelz
[
jj
];
if
(
!
ONETYPE
)
ijtype
=
tjtype
[
jj
]
+
itype_offset
;
const
flt_t
rsq1
=
trsq
[
jj
];
const
flt_t
r1
=
sqrt
(
rsq1
);
const
flt_t
rinvsq1
=
(
flt_t
)
1.0
/
rsq1
;
if
(
!
ONETYPE
)
cut
=
p2f
[
ijtype
].
cut
;
const
flt_t
rainv1
=
(
flt_t
)
1.0
/
(
r1
-
cut
);
// two-body interactions, skip half of them
flt_t
rp
,
rq
;
if
(
SPQ
==
1
)
{
rp
=
r1
*
r1
;
rp
*=
rp
;
rp
=
(
flt_t
)
1.0
/
rp
;
rq
=
(
flt_t
)
1.0
;
}
else
{
if
(
!
ONETYPE
)
{
powerp
=
p2f
[
ijtype
].
powerp
;
powerq
=
p2f
[
ijtype
].
powerq
;
}
rp
=
std
::
pow
(
r1
,
powerp
);
rq
=
std
::
pow
(
r1
,
powerq
);
}
if
(
!
ONETYPE
)
{
sigma
=
p2f
[
ijtype
].
sigma
;
c1
=
p2f2
[
ijtype
].
c1
;
c2
=
p2f2
[
ijtype
].
c2
;
c3
=
p2f2
[
ijtype
].
c3
;
c4
=
p2f2
[
ijtype
].
c4
;
}
const
flt_t
rainvsq
=
rainv1
*
rainv1
*
r1
;
flt_t
expsrainv
=
exp
(
sigma
*
rainv1
);
if
(
jj
>=
ejnumhalf
)
expsrainv
=
(
flt_t
)
0.0
;
const
flt_t
fpair
=
(
c1
*
rp
-
c2
*
rq
+
(
c3
*
rp
-
c4
*
rq
)
*
rainvsq
)
*
expsrainv
*
rinvsq1
;
fxtmp
-=
delx
*
fpair
;
fytmp
-=
dely
*
fpair
;
fztmp
-=
delz
*
fpair
;
fjxtmp
+=
delx
*
fpair
;
fjytmp
+=
dely
*
fpair
;
fjztmp
+=
delz
*
fpair
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
flt_t
evdwl
;
if
(
!
ONETYPE
)
{
c5
=
p2e
[
ijtype
].
c5
;
c6
=
p2e
[
ijtype
].
c6
;
}
evdwl
=
(
c5
*
rp
-
c6
*
rq
)
*
expsrainv
;
sevdwl
+=
evdwl
;
if
(
eatom
)
{
fwtmp
+=
(
acc_t
)
0.5
*
evdwl
;
fjtmp
+=
(
acc_t
)
0.5
*
evdwl
;
}
}
IP_PRE_ev_tally_nbor
(
vflag
,
(
flt_t
)
1.0
,
fpair
,
-
delx
,
-
dely
,
-
delz
);
}
/*---------------------------------------------*/
int
ijkoff
;
if
(
!
ONETYPE
)
{
sigma_gamma
=
p2
[
ijtype
].
sigma_gamma
;
ijkoff
=
ijtype
*
ntypes
;
}
flt_t
gsrainv1
=
sigma_gamma
*
rainv1
;
flt_t
gsrainvsq1
=
gsrainv1
*
rainv1
/
r1
;
flt_t
expgsrainv1
=
exp
(
gsrainv1
);
for
(
int
kk
=
0
;
kk
<
ejnum
;
kk
++
)
{
int
iktype
,
ijktype
;
if
(
!
ONETYPE
)
{
iktype
=
tjtype
[
kk
];
ijktype
=
ijkoff
+
iktype
;
iktype
+=
itype_offset
;
cut
=
p2
[
iktype
].
cut
;
sigma_gamma
=
p2
[
iktype
].
sigma_gamma
;
costheta
=
p3
[
ijktype
].
costheta
;
lambda_epsilon
=
p3
[
ijktype
].
lambda_epsilon
;
lambda_epsilon2
=
p3
[
ijktype
].
lambda_epsilon2
;
}
flt_t
delr2
[
3
];
delr2
[
0
]
=
tdelx
[
kk
];
delr2
[
1
]
=
tdely
[
kk
];
delr2
[
2
]
=
tdelz
[
kk
];
const
flt_t
rsq2
=
trsq
[
kk
];
const
flt_t
r2
=
sqrt
(
rsq2
);
const
flt_t
rinvsq2
=
(
flt_t
)
1.0
/
rsq2
;
const
flt_t
rainv2
=
(
flt_t
)
1.0
/
(
r2
-
cut
);
const
flt_t
gsrainv2
=
sigma_gamma
*
rainv2
;
const
flt_t
gsrainvsq2
=
gsrainv2
*
rainv2
/
r2
;
const
flt_t
expgsrainv2
=
exp
(
gsrainv2
);
const
flt_t
rinv12
=
(
flt_t
)
1.0
/
(
r1
*
r2
);
const
flt_t
cs
=
(
delx
*
delr2
[
0
]
+
dely
*
delr2
[
1
]
+
delz
*
delr2
[
2
])
*
rinv12
;
const
flt_t
delcs
=
cs
-
costheta
;
const
flt_t
delcssq
=
delcs
*
delcs
;
flt_t
kfactor
;
if
(
jj
==
kk
||
jj
>=
ejnum
)
kfactor
=
(
flt_t
)
0.0
;
else
kfactor
=
(
flt_t
)
1.0
;
const
flt_t
facexp
=
expgsrainv1
*
expgsrainv2
*
kfactor
;
const
flt_t
facrad
=
lambda_epsilon
*
facexp
*
delcssq
;
const
flt_t
frad1
=
facrad
*
gsrainvsq1
;
const
flt_t
frad2
=
facrad
*
gsrainvsq2
;
const
flt_t
facang
=
lambda_epsilon2
*
facexp
*
delcs
;
const
flt_t
facang12
=
rinv12
*
facang
;
const
flt_t
csfacang
=
cs
*
facang
;
const
flt_t
csfac1
=
rinvsq1
*
csfacang
;
const
flt_t
fjx
=
delx
*
(
frad1
+
csfac1
)
-
delr2
[
0
]
*
facang12
;
const
flt_t
fjy
=
dely
*
(
frad1
+
csfac1
)
-
delr2
[
1
]
*
facang12
;
const
flt_t
fjz
=
delz
*
(
frad1
+
csfac1
)
-
delr2
[
2
]
*
facang12
;
fxtmp
-=
fjx
;
fytmp
-=
fjy
;
fztmp
-=
fjz
;
fjxtmp
+=
fjx
;
fjytmp
+=
fjy
;
fjztmp
+=
fjz
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
const
flt_t
evdwl
=
facrad
*
(
flt_t
)
0.5
;
sevdwl
+=
evdwl
;
if
(
eatom
)
{
fwtmp
+=
(
acc_t
)
0.33333333
*
evdwl
;
fjtmp
+=
(
acc_t
)
0.33333333
*
facrad
;
}
}
IP_PRE_ev_tally_nbor3v
(
vflag
,
fjx
,
fjy
,
fjz
,
delx
,
dely
,
delz
);
}
}
// for kk
const
int
j
=
tj
[
jj
];
f
[
j
].
x
+=
fjxtmp
;
f
[
j
].
y
+=
fjytmp
;
f
[
j
].
z
+=
fjztmp
;
if
(
EFLAG
)
if
(
eatom
)
f
[
j
].
w
+=
fjtmp
;
}
// 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
(
1
,
EVFLAG
,
EFLAG
,
vflag
,
eatom
,
nall
,
nlocal
,
minlocal
,
nthreads
,
f_start
,
f_stride
,
x
,
offload
);
}
}
// end omp
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
ev_global
[
0
]
=
oevdwl
;
ev_global
[
1
]
=
(
acc_t
)
0.0
;
}
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 offload
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
);
}
#else
/* ----------------------------------------------------------------------
Vector intrinsics are temporarily being used for the Stillinger-Weber
potential to allow for advanced features in the AVX512 instruction set to
be exploited on early hardware. We hope to see compiler improvements for
AVX512 that will eliminate this requirement, so it is not recommended to
develop code based on the intrinsics implementation. Please e-mail the
authors for more details.
------------------------------------------------------------------------- */
template
<
int
SPQ
,
int
ONETYPE
,
int
EVFLAG
,
int
EFLAG
,
class
flt_t
,
class
acc_t
>
void
PairSWIntel
::
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
pad_width
)
{
typedef
typename
SIMD_type
<
flt_t
>::
SIMD_vec
SIMD_flt_t
;
typedef
typename
SIMD_type
<
acc_t
>::
SIMD_vec
SIMD_acc_t
;
const
int
swidth
=
SIMD_type
<
flt_t
>::
width
();
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
numneighhalf
=
buffers
->
get_atombin
();
const
int
*
_noalias
const
numneigh
=
list
->
numneigh
;
const
int
*
_noalias
const
cnumneigh
=
buffers
->
cnumneigh
(
list
);
const
int
*
_noalias
const
firstneigh
=
buffers
->
firstneigh
(
list
);
const
FC_PACKED0_T
*
_noalias
const
p2
=
fc
.
p2
[
0
];
const
FC_PACKED1_T
*
_noalias
const
p2f
=
fc
.
p2f
[
0
];
const
FC_PACKED1p2_T
*
_noalias
const
p2f2
=
fc
.
p2f2
[
0
];
const
FC_PACKED2_T
*
_noalias
const
p2e
=
fc
.
p2e
[
0
];
const
FC_PACKED3_T
*
_noalias
const
p3
=
fc
.
p3
[
0
][
0
];
flt_t
*
_noalias
const
ccachex
=
buffers
->
get_ccachex
();
flt_t
*
_noalias
const
ccachey
=
buffers
->
get_ccachey
();
flt_t
*
_noalias
const
ccachez
=
buffers
->
get_ccachez
();
flt_t
*
_noalias
const
ccachew
=
buffers
->
get_ccachew
();
int
*
_noalias
const
ccachei
=
buffers
->
get_ccachei
();
int
*
_noalias
const
ccachej
=
buffers
->
get_ccachej
();
acc_t
*
_noalias
const
ccachef
=
buffers
->
get_ccachef
();
const
int
ccache_stride
=
_ccache_stride
;
const
int
ccache_stride3
=
_ccache_stride3
;
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*/
1
,
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
double
*
timer_compute
=
fix
->
off_watch_pair
();
int
*
overflow
=
fix
->
get_off_overflow_flag
();
if
(
offload
)
fix
->
start_watch
(
TIME_OFFLOAD_LATENCY
);
#pragma offload target(mic:_cop) if(offload) \
in(p2,p2f,p2f2,p2e,p3: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(numneighhalf:length(0) alloc_if(0) free_if(0)) \
in(overflow:length(0) alloc_if(0) free_if(0)) \
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
in(ccachei,ccachej,ccachef:length(0) alloc_if(0) free_if(0)) \
in(ccache_stride,nthreads,inum,nall,ntypes,vflag,eatom,offload) \
in(astart,nlocal,f_stride,minlocal,separate_flag,pad_width) \
in(ccache_stride3) \
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
(
1
,
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
;
}
#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_vec
(
iifrom
,
iito
,
tid
,
inum
,
nthreads
,
swidth
);
iifrom
+=
astart
;
iito
+=
astart
;
FORCE_T
*
_noalias
const
f
=
f_start
-
minlocal
+
(
tid
*
f_stride
);
memset
(
f
+
minlocal
,
0
,
f_stride
*
sizeof
(
FORCE_T
));
const
int
toffs
=
tid
*
ccache_stride
;
flt_t
*
_noalias
const
tdelx
=
ccachex
+
toffs
;
flt_t
*
_noalias
const
tdely
=
ccachey
+
toffs
;
flt_t
*
_noalias
const
tdelz
=
ccachez
+
toffs
;
flt_t
*
_noalias
const
trsq
=
ccachew
+
toffs
;
int
*
_noalias
const
tj
=
ccachei
+
toffs
;
int
*
_noalias
const
tjtype
=
ccachej
+
toffs
;
acc_t
*
_noalias
const
tf
=
ccachef
+
tid
*
ccache_stride3
;
// loop over full neighbor list of my atoms
SIMD_flt_t
cutsq
,
cut
,
powerp
,
powerq
,
sigma
,
c1
,
c2
,
c3
,
c4
,
c5
,
c6
;
SIMD_flt_t
sigma_gamma
,
costheta
,
lambda_epsilon
,
lambda_epsilon2
;
if
(
ONETYPE
)
{
cutsq
=
SIMD_set
(
p2
[
3
].
cutsq
);
cut
=
SIMD_set
(
p2f
[
3
].
cut
);
sigma
=
SIMD_set
(
p2f
[
3
].
sigma
);
c1
=
SIMD_set
(
p2f2
[
3
].
c1
);
c2
=
SIMD_set
(
p2f2
[
3
].
c2
);
c3
=
SIMD_set
(
p2f2
[
3
].
c3
);
c4
=
SIMD_set
(
p2f2
[
3
].
c4
);
sigma_gamma
=
SIMD_set
(
p2
[
3
].
sigma_gamma
);
costheta
=
SIMD_set
(
p3
[
7
].
costheta
);
lambda_epsilon
=
SIMD_set
(
p3
[
7
].
lambda_epsilon
);
lambda_epsilon2
=
SIMD_set
(
p3
[
7
].
lambda_epsilon2
);
if
(
SPQ
==
0
)
{
powerp
=
SIMD_set
(
p2f
[
3
].
powerp
);
powerq
=
SIMD_set
(
p2f
[
3
].
powerq
);
}
if
(
EFLAG
)
{
c5
=
SIMD_set
(
p2e
[
3
].
c5
);
c6
=
SIMD_set
(
p2e
[
3
].
c6
);
}
}
SIMD_int
ilist
=
SIMD_set
(
0
,
1
,
2
,
3
,
4
,
5
,
6
,
7
,
8
,
9
,
10
,
11
,
12
,
13
,
14
,
15
);
const
SIMD_int
goffset
=
SIMD_set
(
0
,
16
,
32
,
48
,
64
,
80
,
96
,
112
,
128
,
144
,
160
,
176
,
192
,
208
,
224
,
240
);
ilist
=
ilist
+
iifrom
;
for
(
int
i
=
iifrom
;
i
<
iito
;
i
+=
swidth
)
{
SIMD_mask
imask
=
ilist
<
iito
;
SIMD_flt_t
xtmp
,
ytmp
,
ztmp
;
SIMD_int
itype
,
itype_offset
;
if
(
ONETYPE
)
SIMD_atom_gather
(
imask
,
&
(
x
[
i
].
x
),
goffset
,
xtmp
,
ytmp
,
ztmp
);
else
{
SIMD_atom_gather
(
imask
,
&
(
x
[
i
].
x
),
goffset
,
xtmp
,
ytmp
,
ztmp
,
itype
);
itype_offset
=
itype
*
ntypes
;
}
#ifdef OUTER_CHUNK
const
int
*
ng
=
firstneigh
+
cnumneigh
[
i
]
-
swidth
;
#else
SIMD_int
ng
=
SIMD_load
(
cnumneigh
+
i
);
ng
=
ng
-
1
;
#endif
const
SIMD_int
jnum
=
SIMD_loadz
(
imask
,
numneigh
+
i
);
const
SIMD_int
jnumhalf
=
SIMD_loadz
(
imask
,
numneighhalf
+
i
);
const
int
jnum_max
=
SIMD_max
(
jnum
);
SIMD_acc_t
fxtmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fytmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fztmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fwtmp
,
fxtmp2
,
fytmp2
,
fztmp2
,
fwtmp2
;
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
fxtmp2
=
SIMD_set
((
acc_t
)
0
);
fytmp2
=
SIMD_set
((
acc_t
)
0
);
fztmp2
=
SIMD_set
((
acc_t
)
0
);
if
(
EFLAG
)
fwtmp2
=
SIMD_set
((
acc_t
)
0
);
}
SIMD_acc_t
sevdwl
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
fwtmp
=
SIMD_set
((
acc_t
)
0
);
sevdwl
=
SIMD_set
((
acc_t
)
0
);
}
if
(
vflag
==
1
)
{
sv0
=
SIMD_set
((
acc_t
)
0
);
sv1
=
SIMD_set
((
acc_t
)
0
);
sv2
=
SIMD_set
((
acc_t
)
0
);
sv3
=
SIMD_set
((
acc_t
)
0
);
sv4
=
SIMD_set
((
acc_t
)
0
);
sv5
=
SIMD_set
((
acc_t
)
0
);
}
}
SIMD_int
ejnum
=
SIMD_set
(
0
);
SIMD_int
ejnumhalf
=
SIMD_set
(
0
);
SIMD_int
coffset
=
SIMD_set
(
0
,
1
,
2
,
3
,
4
,
5
,
6
,
7
,
8
,
9
,
10
,
11
,
12
,
13
,
14
,
15
);
for
(
int
jj
=
0
;
jj
<
jnum_max
;
jj
++
)
{
SIMD_mask
jmask
=
jj
<
jnum
;
#ifdef OUTER_CHUNK
ng
+=
swidth
;
SIMD_int
j
=
SIMD_load
(
ng
);
#else
ng
=
ng
+
1
;
SIMD_int
j
=
SIMD_gather
(
jmask
,
firstneigh
,
ng
);
#endif
j
=
j
&
SIMD_set
(
NEIGHMASK
);
const
SIMD_int
joffset
=
j
<<
4
;
SIMD_flt_t
delx
,
dely
,
delz
;
SIMD_int
jtype
,
ijtype
;
if
(
ONETYPE
)
SIMD_atom_gather
(
jmask
,
&
(
x
[
0
].
x
),
joffset
,
delx
,
dely
,
delz
);
else
{
SIMD_atom_gather
(
jmask
,
&
(
x
[
0
].
x
),
joffset
,
delx
,
dely
,
delz
,
jtype
);
ijtype
=
(
jtype
+
itype_offset
)
<<
2
;
cutsq
=
SIMD_gather
(
jmask
,
&
(
p2
[
0
].
cutsq
),
ijtype
);
}
delx
=
delx
-
xtmp
;
dely
=
dely
-
ytmp
;
delz
=
delz
-
ztmp
;
SIMD_flt_t
rsq1
=
delx
*
delx
;
rsq1
=
SIMD_fma
(
dely
,
dely
,
rsq1
);
rsq1
=
SIMD_fma
(
delz
,
delz
,
rsq1
);
const
SIMD_mask
rmask
=
SIMD_lt
(
jmask
,
rsq1
,
cutsq
);
SIMD_scatter
(
rmask
,
tdelx
,
coffset
,
delx
);
SIMD_scatter
(
rmask
,
tdely
,
coffset
,
dely
);
SIMD_scatter
(
rmask
,
tdelz
,
coffset
,
delz
);
SIMD_scatter
(
rmask
,
trsq
,
coffset
,
rsq1
);
SIMD_scatter
(
rmask
,
tj
,
coffset
,
j
);
if
(
!
ONETYPE
)
SIMD_scatter
(
rmask
,
tjtype
,
coffset
,
jtype
);
ejnum
=
SIMD_add
(
rmask
,
ejnum
,
1
);
coffset
=
SIMD_add
(
rmask
,
coffset
,
swidth
);
const
SIMD_mask
hmask
=
SIMD_lt
(
rmask
,
SIMD_set
(
jj
),
jnumhalf
);
ejnumhalf
=
SIMD_add
(
hmask
,
ejnumhalf
,
1
);
}
const
int
ejnum_max
=
SIMD_max
(
ejnum
);
const
int
ejnumhalf_max
=
SIMD_max
(
ejnumhalf
);
memset
(
tf
,
0
,
ejnum_max
*
sizeof
(
acc_t
)
*
swidth
*
3
);
for
(
int
jj
=
0
;
jj
<
ejnum_max
;
jj
++
)
{
SIMD_int
ijtype
;
const
int
coffset
=
jj
*
swidth
;
if
(
!
ONETYPE
)
{
ijtype
=
SIMD_load
(
tjtype
+
coffset
);
ijtype
=
(
ijtype
+
itype_offset
)
<<
2
;
cut
=
SIMD_gather
(
&
(
p2f
[
0
].
cut
),
ijtype
);
}
SIMD_acc_t
fjxtmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fjytmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fjztmp
=
SIMD_set
((
acc_t
)
0
);
SIMD_acc_t
fjtmp
,
fjxtmp2
,
fjytmp2
,
fjztmp2
,
fjtmp2
;
if
(
EFLAG
)
fjtmp
=
SIMD_set
((
acc_t
)
0.0
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
fjxtmp2
=
SIMD_set
((
acc_t
)
0
);
fjytmp2
=
SIMD_set
((
acc_t
)
0
);
fjztmp2
=
SIMD_set
((
acc_t
)
0
);
if
(
EFLAG
)
fjtmp2
=
SIMD_set
((
acc_t
)
0.0
);
}
const
SIMD_flt_t
delx
=
SIMD_load
(
tdelx
+
coffset
);
const
SIMD_flt_t
dely
=
SIMD_load
(
tdely
+
coffset
);
const
SIMD_flt_t
delz
=
SIMD_load
(
tdelz
+
coffset
);
const
SIMD_flt_t
rsq1
=
SIMD_load
(
trsq
+
coffset
);
const
SIMD_flt_t
r1
=
SIMD_sqrt
(
rsq1
);
const
SIMD_flt_t
rinvsq1
=
SIMD_rcp
(
rsq1
);
const
SIMD_flt_t
rainv1
=
SIMD_rcp
(
r1
-
cut
);
// two-body interactions, skip half of them
if
(
jj
<
ejnumhalf_max
)
{
SIMD_flt_t
rp
,
rq
;
if
(
SPQ
==
1
)
{
rp
=
r1
*
r1
;
rp
=
rp
*
rp
;
rp
=
SIMD_rcp
(
rp
);
rq
=
SIMD_set
((
flt_t
)
1.0
);
}
else
{
if
(
!
ONETYPE
)
{
powerp
=
SIMD_gather
(
&
(
p2f
[
0
].
powerp
),
ijtype
);
powerq
=
SIMD_gather
(
&
(
p2f
[
0
].
powerq
),
ijtype
);
}
rp
=
SIMD_pow
(
r1
,
powerp
);
rq
=
SIMD_pow
(
r1
,
powerq
);
}
if
(
!
ONETYPE
)
{
sigma
=
SIMD_gather
(
&
(
p2f
[
0
].
sigma
),
ijtype
);
c1
=
SIMD_gather
(
&
(
p2f2
[
0
].
c1
),
ijtype
);
c2
=
SIMD_gather
(
&
(
p2f2
[
0
].
c2
),
ijtype
);
c3
=
SIMD_gather
(
&
(
p2f2
[
0
].
c3
),
ijtype
);
c4
=
SIMD_gather
(
&
(
p2f2
[
0
].
c4
),
ijtype
);
}
const
SIMD_flt_t
rainvsq
=
rainv1
*
rainv1
*
r1
;
const
SIMD_flt_t
expsrainv
=
SIMD_exp
(
sigma
*
rainv1
);
const
SIMD_flt_t
fpair
=
(
c1
*
rp
-
c2
*
rq
+
(
c3
*
rp
-
c4
*
rq
)
*
rainvsq
)
*
expsrainv
*
rinvsq1
;
const
SIMD_flt_t
fjx
=
delx
*
fpair
;
const
SIMD_flt_t
fjy
=
dely
*
fpair
;
const
SIMD_flt_t
fjz
=
delz
*
fpair
;
const
SIMD_mask
hmask
=
jj
<
ejnumhalf
;
SIMD_accumulate3
(
hmask
,
fjx
,
fjy
,
fjz
,
fxtmp
,
fytmp
,
fztmp
,
fjxtmp
,
fjytmp
,
fjztmp
,
fxtmp2
,
fytmp2
,
fztmp2
,
fjxtmp2
,
fjytmp2
,
fjztmp2
);
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
if
(
!
ONETYPE
)
{
c5
=
SIMD_gather
(
&
(
p2e
[
0
].
c5
),
ijtype
);
c6
=
SIMD_gather
(
&
(
p2e
[
0
].
c6
),
ijtype
);
}
SIMD_flt_t
evdwl
;
evdwl
=
(
c5
*
rp
-
c6
*
rq
)
*
expsrainv
;
SIMD_acc_energy3
(
hmask
,
evdwl
,
eatom
,
sevdwl
,
fwtmp
,
fjtmp
,
fwtmp2
,
fjtmp2
);
}
SIMD_ev_tally_nbor
(
hmask
,
vflag
,
(
flt_t
)
1.0
,
fpair
,
delx
,
dely
,
delz
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
);
}
}
/*---------------------------------------------*/
SIMD_int
ijkoff
;
if
(
!
ONETYPE
)
{
sigma_gamma
=
SIMD_gather
(
&
(
p2
[
0
].
sigma_gamma
),
ijtype
);
ijkoff
=
ijtype
*
ntypes
;
}
const
SIMD_flt_t
gsrainv1
=
sigma_gamma
*
rainv1
;
const
SIMD_flt_t
gsrainvsq1
=
gsrainv1
*
rainv1
/
r1
;
const
SIMD_flt_t
expgsrainv1
=
SIMD_exp
(
gsrainv1
);
const
SIMD_mask
jmask
=
jj
<
ejnum
;
for
(
int
kk
=
jj
+
1
;
kk
<
ejnum_max
;
kk
++
)
{
SIMD_int
iktype
,
ijktype
;
const
int
kcoffset
=
kk
*
swidth
;
if
(
!
ONETYPE
)
{
iktype
=
SIMD_load
(
tjtype
+
kcoffset
);
ijktype
=
ijkoff
+
(
iktype
<<
2
);
iktype
=
(
iktype
+
itype_offset
)
<<
2
;
cut
=
SIMD_gather
(
&
(
p2
[
0
].
cut
),
iktype
);
sigma_gamma
=
SIMD_gather
(
&
(
p2
[
0
].
sigma_gamma
),
iktype
);
costheta
=
SIMD_gather
(
&
(
p3
[
0
].
costheta
),
ijktype
);
lambda_epsilon
=
SIMD_gather
(
&
(
p3
[
0
].
lambda_epsilon
),
ijktype
);
lambda_epsilon2
=
SIMD_gather
(
&
(
p3
[
0
].
lambda_epsilon2
),
ijktype
);
}
const
SIMD_flt_t
delr2x
=
SIMD_load
(
tdelx
+
kcoffset
);
const
SIMD_flt_t
delr2y
=
SIMD_load
(
tdely
+
kcoffset
);
const
SIMD_flt_t
delr2z
=
SIMD_load
(
tdelz
+
kcoffset
);
const
SIMD_flt_t
rsq2
=
SIMD_load
(
trsq
+
kcoffset
);
const
SIMD_flt_t
r2
=
SIMD_sqrt
(
rsq2
);
const
SIMD_flt_t
rinvsq2
=
SIMD_rcp
(
rsq2
);
const
SIMD_flt_t
rainv2
=
SIMD_rcp
(
r2
-
cut
);
const
SIMD_flt_t
gsrainv2
=
sigma_gamma
*
rainv2
;
const
SIMD_flt_t
gsrainvsq2
=
gsrainv2
*
rainv2
/
r2
;
const
SIMD_flt_t
expgsrainv2
=
SIMD_exp
(
gsrainv2
);
const
SIMD_flt_t
rinv12
=
SIMD_rcp
(
r1
*
r2
);
const
SIMD_flt_t
cs
=
(
delx
*
delr2x
+
dely
*
delr2y
+
delz
*
delr2z
)
*
rinv12
;
const
SIMD_flt_t
delcs
=
cs
-
costheta
;
const
SIMD_flt_t
delcssq
=
delcs
*
delcs
;
const
SIMD_flt_t
facexp
=
expgsrainv1
*
expgsrainv2
;
const
SIMD_flt_t
facrad
=
lambda_epsilon
*
facexp
*
delcssq
;
const
SIMD_flt_t
frad1
=
facrad
*
gsrainvsq1
;
const
SIMD_flt_t
frad2
=
facrad
*
gsrainvsq2
;
const
SIMD_flt_t
facang
=
lambda_epsilon2
*
facexp
*
delcs
;
const
SIMD_flt_t
facang12
=
rinv12
*
facang
;
const
SIMD_flt_t
csfacang
=
cs
*
facang
;
const
SIMD_flt_t
csfac1
=
rinvsq1
*
csfacang
;
const
SIMD_flt_t
fjx
=
delx
*
(
frad1
+
csfac1
)
-
delr2x
*
facang12
;
const
SIMD_flt_t
fjy
=
dely
*
(
frad1
+
csfac1
)
-
delr2y
*
facang12
;
const
SIMD_flt_t
fjz
=
delz
*
(
frad1
+
csfac1
)
-
delr2z
*
facang12
;
const
SIMD_flt_t
csfac2
=
rinvsq2
*
csfacang
;
SIMD_flt_t
fkx
=
delx
*
facang12
-
delr2x
*
(
frad2
+
csfac2
);
SIMD_flt_t
fky
=
dely
*
facang12
-
delr2y
*
(
frad2
+
csfac2
);
SIMD_flt_t
fkz
=
delz
*
facang12
-
delr2z
*
(
frad2
+
csfac2
);
const
SIMD_mask
kmask
=
SIMD_lt
(
jmask
,
kk
,
ejnum
);
SIMD_acc_cache3
(
kmask
,
fjx
,
fjy
,
fjz
,
fkx
,
fky
,
fkz
,
fxtmp
,
fytmp
,
fztmp
,
fjxtmp
,
fjytmp
,
fjztmp
,
fxtmp2
,
fytmp2
,
fztmp2
,
fjxtmp2
,
fjytmp2
,
fjztmp2
,
tf
+
kcoffset
*
3
,
swidth
);
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
SIMD_int
k
;
if
(
eatom
)
{
k
=
SIMD_load
(
tj
+
kcoffset
);
k
=
k
<<
4
;
}
SIMD_acc_three
(
kmask
,
facrad
,
eatom
,
sevdwl
,
fwtmp
,
fjtmp
,
fwtmp2
,
fjtmp2
,
k
,
&
(
f
[
0
].
x
));
}
SIMD_ev_tally_nbor3v
(
kmask
,
vflag
,
fjx
,
fjy
,
fjz
,
fkx
,
fky
,
fkz
,
delx
,
dely
,
delz
,
delr2x
,
delr2y
,
delr2z
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
);
}
}
// for kk
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
1
)
SIMD_cache3
(
tf
+
coffset
*
3
,
swidth
,
fjxtmp
,
fjytmp
,
fjztmp
);
else
SIMD_cache3
(
tf
+
coffset
*
3
,
swidth
,
fjxtmp
,
fjytmp
,
fjztmp
,
fjxtmp2
,
fjytmp2
,
fjztmp2
);
if
(
EFLAG
)
{
if
(
eatom
)
{
SIMD_int
j
=
SIMD_load
(
tj
+
coffset
);
j
=
j
<<
4
;
SIMD_jeng_update
(
jmask
,
&
(
f
[
0
].
x
)
+
3
,
j
,
fjtmp
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
SIMD_jeng_update_hi
(
jmask
,
&
(
f
[
0
].
x
)
+
3
,
j
,
fjtmp2
);
}
}
}
// for jj first loop
for
(
int
jj
=
0
;
jj
<
ejnum_max
;
jj
++
)
{
const
int
coffset
=
jj
*
swidth
;
const
SIMD_mask
jmask
=
jj
<
ejnum
;
const
SIMD_int
j
=
SIMD_load
(
tj
+
coffset
);
const
SIMD_int
joffset
=
j
<<
4
;
SIMD_acc_t
fjxtmp
,
fjytmp
,
fjztmp
,
fjxtmp2
,
fjytmp2
,
fjztmp2
;
int
foffset
=
swidth
;
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
foffset
=
foffset
>>
1
;
acc_t
*
p
=
tf
+
coffset
*
3
;
fjxtmp
=
SIMD_load
(
p
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
p
=
p
+
foffset
;
fjxtmp2
=
SIMD_load
(
p
);
}
p
=
p
+
foffset
;
fjytmp
=
SIMD_load
(
p
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
p
=
p
+
foffset
;
fjytmp2
=
SIMD_load
(
p
);
}
p
=
p
+
foffset
;
fjztmp
=
SIMD_load
(
p
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
p
=
p
+
foffset
;
fjztmp2
=
SIMD_load
(
p
);
}
SIMD_conflict_pi_reduce3
(
jmask
,
joffset
,
fjxtmp
,
fjytmp
,
fjztmp
);
SIMD_jforce_update
(
jmask
,
&
(
f
[
0
].
x
),
joffset
,
fjxtmp
,
fjytmp
,
fjztmp
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
SIMD_int
joffset2
=
_mm512_shuffle_i32x4
(
joffset
,
joffset
,
238
);
SIMD_mask
jmask2
=
jmask
>>
8
;
SIMD_conflict_pi_reduce3
(
jmask2
,
joffset2
,
fjxtmp2
,
fjytmp2
,
fjztmp2
);
SIMD_jforce_update
(
jmask2
,
&
(
f
[
0
].
x
),
joffset2
,
fjxtmp2
,
fjytmp2
,
fjztmp2
);
}
}
// for jj second loop
SIMD_iforce_update
(
imask
,
&
(
f
[
i
].
x
),
goffset
,
fxtmp
,
fytmp
,
fztmp
,
EVFLAG
,
eatom
,
fwtmp
);
if
(
is_same
<
flt_t
,
acc_t
>::
value
==
0
)
{
imask
=
imask
>>
8
;
SIMD_iforce_update
(
imask
,
&
(
f
[
i
+
8
].
x
),
goffset
,
fxtmp2
,
fytmp2
,
fztmp2
,
EVFLAG
,
eatom
,
fwtmp2
);
}
if
(
EVFLAG
)
{
if
(
EFLAG
)
oevdwl
+=
SIMD_sum
(
sevdwl
);
if
(
vflag
==
1
)
{
ov0
+=
SIMD_sum
(
sv0
);
ov1
+=
SIMD_sum
(
sv1
);
ov2
+=
SIMD_sum
(
sv2
);
ov3
+=
SIMD_sum
(
sv3
);
ov4
+=
SIMD_sum
(
sv4
);
ov5
+=
SIMD_sum
(
sv5
);
}
}
ilist
=
ilist
+
swidth
;
}
// for ii
#ifndef _LMP_INTEL_OFFLOAD
if
(
vflag
==
2
)
#endif
{
#if defined(_OPENMP)
#pragma omp barrier
#endif
IP_PRE_fdotr_acc_force
(
1
,
EVFLAG
,
EFLAG
,
vflag
,
eatom
,
nall
,
nlocal
,
minlocal
,
nthreads
,
f_start
,
f_stride
,
x
,
offload
);
}
}
// end omp
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
ev_global
[
0
]
=
oevdwl
;
ev_global
[
1
]
=
(
acc_t
)
0.0
;
}
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 offload
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
);
}
#endif
/* ---------------------------------------------------------------------- */
void
PairSWIntel
::
allocate
()
{
PairSW
::
allocate
();
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void
PairSWIntel
::
init_style
()
{
PairSW
::
init_style
();
neighbor
->
requests
[
neighbor
->
nrequest
-
1
]
->
intel
=
1
;
map
[
0
]
=
map
[
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
(
true
);
#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
());
fix
->
get_mixed_buffers
()
->
need_tag
(
1
);
}
else
if
(
fix
->
precision
()
==
FixIntel
::
PREC_MODE_DOUBLE
)
{
pack_force_const
(
force_const_double
,
fix
->
get_double_buffers
());
fix
->
get_double_buffers
()
->
need_tag
(
1
);
}
else
{
pack_force_const
(
force_const_single
,
fix
->
get_single_buffers
());
fix
->
get_single_buffers
()
->
need_tag
(
1
);
}
#ifdef _LMP_INTEL_OFFLOAD
if
(
fix
->
offload_noghost
())
error
->
all
(
FLERR
,
"The 'ghost no' option cannot be used with sw/intel."
);
#endif
#if defined(__INTEL_COMPILER)
if
(
__INTEL_COMPILER_BUILD_DATE
<
20141023
)
error
->
all
(
FLERR
,
"Intel compiler versions before "
"15 Update 1 not supported for sw/intel"
);
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
PairSWIntel
::
pack_force_const
(
ForceConst
<
flt_t
>
&
fc
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
)
{
#ifdef LMP_USE_AVXCD
fix
->
nbor_pack_width
(
SIMD_type
<
flt_t
>::
width
());
#endif
int
off_ccache
=
0
;
#ifdef _LMP_INTEL_OFFLOAD
if
(
_cop
>=
0
)
off_ccache
=
1
;
#endif
#ifdef LMP_USE_AVXCD
const
int
swidth
=
SIMD_type
<
flt_t
>::
width
();
#else
const
int
swidth
=
1
;
#endif
buffers
->
grow_ccache
(
off_ccache
,
comm
->
nthreads
,
swidth
);
_ccache_stride
=
buffers
->
ccache_stride
();
#ifdef LMP_USE_AVXCD
_ccache_stride3
=
buffers
->
ccache_stride3
();
#endif
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
;
}
}
}
_onetype
=
0
;
if
(
atom
->
ntypes
==
1
)
_onetype
=
1
;
_spq
=
1
;
for
(
int
ii
=
0
;
ii
<
tp1
;
ii
++
)
{
int
i
=
map
[
ii
];
for
(
int
jj
=
0
;
jj
<
tp1
;
jj
++
)
{
int
j
=
map
[
jj
];
if
(
i
<
0
||
j
<
0
||
ii
==
0
||
jj
==
0
)
{
fc
.
p2
[
ii
][
jj
].
cutsq
=
0
;
fc
.
p2
[
ii
][
jj
].
cut
=
0
;
fc
.
p2
[
ii
][
jj
].
sigma_gamma
=
0
;
fc
.
p2f
[
ii
][
jj
].
cut
=
0
;
fc
.
p2f
[
ii
][
jj
].
powerp
=
0
;
fc
.
p2f
[
ii
][
jj
].
powerq
=
0
;
fc
.
p2f
[
ii
][
jj
].
sigma
=
0
;
fc
.
p2f2
[
ii
][
jj
].
c1
=
0
;
fc
.
p2f2
[
ii
][
jj
].
c2
=
0
;
fc
.
p2f2
[
ii
][
jj
].
c3
=
0
;
fc
.
p2f2
[
ii
][
jj
].
c4
=
0
;
fc
.
p2e
[
ii
][
jj
].
c5
=
0
;
fc
.
p2e
[
ii
][
jj
].
c6
=
0
;
}
else
{
int
ijparam
=
elem2param
[
i
][
j
][
j
];
fc
.
p2
[
ii
][
jj
].
cutsq
=
params
[
ijparam
].
cutsq
;
fc
.
p2
[
ii
][
jj
].
cut
=
params
[
ijparam
].
cut
;
fc
.
p2
[
ii
][
jj
].
sigma_gamma
=
params
[
ijparam
].
sigma_gamma
;
fc
.
p2f
[
ii
][
jj
].
cut
=
params
[
ijparam
].
cut
;
fc
.
p2f
[
ii
][
jj
].
powerp
=
-
params
[
ijparam
].
powerp
;
fc
.
p2f
[
ii
][
jj
].
powerq
=
-
params
[
ijparam
].
powerq
;
fc
.
p2f
[
ii
][
jj
].
sigma
=
params
[
ijparam
].
sigma
;
fc
.
p2f2
[
ii
][
jj
].
c1
=
params
[
ijparam
].
c1
;
fc
.
p2f2
[
ii
][
jj
].
c2
=
params
[
ijparam
].
c2
;
fc
.
p2f2
[
ii
][
jj
].
c3
=
params
[
ijparam
].
c3
;
fc
.
p2f2
[
ii
][
jj
].
c4
=
params
[
ijparam
].
c4
;
fc
.
p2e
[
ii
][
jj
].
c5
=
params
[
ijparam
].
c5
;
fc
.
p2e
[
ii
][
jj
].
c6
=
params
[
ijparam
].
c6
;
double
cutcut
=
params
[
ijparam
].
cut
*
params
[
ijparam
].
cut
;
if
(
params
[
ijparam
].
cutsq
>=
cutcut
)
fc
.
p2
[
ii
][
jj
].
cutsq
*=
0.98
;
if
(
params
[
ijparam
].
powerp
!=
4.0
||
params
[
ijparam
].
powerq
!=
0.0
)
_spq
=
0
;
}
for
(
int
kk
=
0
;
kk
<
tp1
;
kk
++
)
{
int
k
=
map
[
kk
];
if
(
i
<
0
||
j
<
0
||
k
<
0
||
ii
==
0
||
jj
==
0
||
kk
==
0
)
{
fc
.
p3
[
ii
][
jj
][
kk
].
costheta
=
0
;
fc
.
p3
[
ii
][
jj
][
kk
].
lambda_epsilon
=
0
;
fc
.
p3
[
ii
][
jj
][
kk
].
lambda_epsilon2
=
0
;
}
else
{
int
ijkparam
=
elem2param
[
i
][
j
][
k
];
fc
.
p3
[
ii
][
jj
][
kk
].
costheta
=
params
[
ijkparam
].
costheta
;
fc
.
p3
[
ii
][
jj
][
kk
].
lambda_epsilon
=
params
[
ijkparam
].
lambda_epsilon
;
fc
.
p3
[
ii
][
jj
][
kk
].
lambda_epsilon2
=
params
[
ijkparam
].
lambda_epsilon2
;
}
}
}
}
_host_pad
=
1
;
_offload_pad
=
1
;
if
(
INTEL_NBOR_PAD
>
1
)
_host_pad
=
INTEL_NBOR_PAD
*
sizeof
(
float
)
/
sizeof
(
flt_t
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
_cop
<
0
)
return
;
FC_PACKED0_T
*
op2
=
fc
.
p2
[
0
];
FC_PACKED1_T
*
op2f
=
fc
.
p2f
[
0
];
FC_PACKED1p2_T
*
op2f2
=
fc
.
p2f2
[
0
];
FC_PACKED2_T
*
op2e
=
fc
.
p2e
[
0
];
FC_PACKED3_T
*
op3
=
fc
.
p3
[
0
][
0
];
flt_t
*
ocutneighsq
=
cutneighsq
[
0
];
int
tp1sq
=
tp1
*
tp1
;
int
tp1cu
=
tp1sq
*
tp1
;
if
(
op2
!=
NULL
&&
op2f
!=
NULL
&&
op2f2
!=
NULL
&&
op2e
!=
NULL
&&
op3
!=
NULL
&&
ocutneighsq
!=
NULL
)
{
#pragma offload_transfer target(mic:_cop) \
in(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(0) free_if(0)) \
in(op3: length(tp1cu) alloc_if(0) free_if(0)) \
in(ocutneighsq: length(tp1sq))
}
#endif
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
>
void
PairSWIntel
::
ForceConst
<
flt_t
>::
set_ntypes
(
const
int
ntypes
,
Memory
*
memory
,
const
int
cop
)
{
if
(
ntypes
!=
_ntypes
)
{
if
(
_ntypes
>
0
)
{
fc_packed0
*
op2
=
p2
[
0
];
fc_packed1
*
op2f
=
p2f
[
0
];
fc_packed1p2
*
op2f2
=
p2f2
[
0
];
fc_packed2
*
op2e
=
p2e
[
0
];
fc_packed3
*
op3
=
p3
[
0
][
0
];
#ifdef _LMP_INTEL_OFFLOAD
if
(
op2
!=
NULL
&&
op2f
!=
NULL
&&
op2f2
!=
NULL
&&
op2e
!=
NULL
&&
op3
!=
NULL
&&
_cop
>=
0
)
{
#pragma offload_transfer target(mic:_cop) \
nocopy(op2, op2f, op2f2, op2e, op3: alloc_if(0) free_if(1))
}
#endif
_memory
->
destroy
(
op2
);
_memory
->
destroy
(
op2f
);
_memory
->
destroy
(
op2f2
);
_memory
->
destroy
(
op2e
);
_memory
->
destroy
(
op3
);
}
if
(
ntypes
>
0
)
{
_cop
=
cop
;
memory
->
create
(
p2
,
ntypes
,
ntypes
,
"fc.p2"
);
memory
->
create
(
p2f
,
ntypes
,
ntypes
,
"fc.p2f"
);
memory
->
create
(
p2f2
,
ntypes
,
ntypes
,
"fc.p2f2"
);
memory
->
create
(
p2e
,
ntypes
,
ntypes
,
"fc.p2e"
);
memory
->
create
(
p3
,
ntypes
,
ntypes
,
ntypes
,
"fc.p3"
);
#ifdef _LMP_INTEL_OFFLOAD
fc_packed0
*
op2
=
p2
[
0
];
fc_packed1
*
op2f
=
p2f
[
0
];
fc_packed1p2
*
op2f2
=
p2f2
[
0
];
fc_packed2
*
op2e
=
p2e
[
0
];
fc_packed3
*
op3
=
p3
[
0
][
0
];
int
tp1sq
=
ntypes
*
ntypes
;
int
tp1cu
=
tp1sq
*
ntypes
;
if
(
op2
!=
NULL
&&
op2f
!=
NULL
&&
op2f2
!=
NULL
&&
op2e
!=
NULL
&&
op3
!=
NULL
&&
cop
>=
0
)
{
#pragma offload_transfer target(mic:cop) \
nocopy(op2,op2f,op2f2,op2e: length(tp1sq) alloc_if(1) free_if(0)) \
nocopy(op3: length(tp1cu) alloc_if(1) free_if(0))
}
#endif
}
}
_ntypes
=
ntypes
;
_memory
=
memory
;
}
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