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dihedral_charmm_intel.cpp
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rLAMMPS lammps
dihedral_charmm_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 "mpi.h"
#include "math.h"
#include "dihedral_charmm_intel.h"
#include "atom.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
#include "pair.h"
#include "update.h"
#include "error.h"
#ifdef LMP_USE_AVXCD
#if (__INTEL_COMPILER_BUILD_DATE > 20160414)
#define LMP_USE_AVXCD_DHC
#endif
#endif
#ifdef LMP_USE_AVXCD_DHC
#include "intel_simd.h"
using
namespace
ip_simd
;
#endif
#include "suffix.h"
using
namespace
LAMMPS_NS
;
#define PTOLERANCE (flt_t)1.05
#define MTOLERANCE (flt_t)-1.05
typedef
struct
{
int
a
,
b
,
c
,
d
,
t
;
}
int5_t
;
/* ---------------------------------------------------------------------- */
DihedralCharmmIntel
::
DihedralCharmmIntel
(
class
LAMMPS
*
lmp
)
:
DihedralCharmm
(
lmp
)
{
suffix_flag
|=
Suffix
::
INTEL
;
}
/* ---------------------------------------------------------------------- */
void
DihedralCharmmIntel
::
compute
(
int
eflag
,
int
vflag
)
{
#ifdef _LMP_INTEL_OFFLOAD
if
(
_use_base
)
{
DihedralCharmm
::
compute
(
eflag
,
vflag
);
return
;
}
#endif
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
);
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
,
class
acc_t
>
void
DihedralCharmmIntel
::
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
=
0
;
// insure pair->ev_tally() will use 1-4 virial contribution
if
(
weightflag
&&
vflag_global
==
2
)
force
->
pair
->
vflag_either
=
force
->
pair
->
vflag_global
=
1
;
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_bond
)
eval
<
1
,
1
,
1
>
(
vflag
,
buffers
,
fc
);
else
eval
<
1
,
1
,
0
>
(
vflag
,
buffers
,
fc
);
}
else
{
if
(
force
->
newton_bond
)
eval
<
1
,
0
,
1
>
(
vflag
,
buffers
,
fc
);
else
eval
<
1
,
0
,
0
>
(
vflag
,
buffers
,
fc
);
}
}
else
{
if
(
force
->
newton_bond
)
eval
<
0
,
0
,
1
>
(
vflag
,
buffers
,
fc
);
else
eval
<
0
,
0
,
0
>
(
vflag
,
buffers
,
fc
);
}
}
#ifndef LMP_USE_AVXCD_DHC
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_BOND
,
class
flt_t
,
class
acc_t
>
void
DihedralCharmmIntel
::
eval
(
const
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
)
{
const
int
inum
=
neighbor
->
ndihedrallist
;
if
(
inum
==
0
)
return
;
ATOM_T
*
_noalias
const
x
=
buffers
->
get_x
(
0
);
flt_t
*
_noalias
const
q
=
buffers
->
get_q
(
0
);
const
int
nlocal
=
atom
->
nlocal
;
const
int
nall
=
nlocal
+
atom
->
nghost
;
int
f_stride
;
if
(
NEWTON_BOND
)
f_stride
=
buffers
->
get_stride
(
nall
);
else
f_stride
=
buffers
->
get_stride
(
nlocal
);
int
tc
;
FORCE_T
*
_noalias
f_start
;
acc_t
*
_noalias
ev_global
;
IP_PRE_get_buffers
(
0
,
buffers
,
fix
,
tc
,
f_start
,
ev_global
);
const
int
nthreads
=
tc
;
acc_t
oedihedral
,
ov0
,
ov1
,
ov2
,
ov3
,
ov4
,
ov5
;
acc_t
oevdwl
,
oecoul
,
opv0
,
opv1
,
opv2
,
opv3
,
opv4
,
opv5
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
oevdwl
=
oecoul
=
oedihedral
=
(
acc_t
)
0.0
;
if
(
vflag
)
{
ov0
=
ov1
=
ov2
=
ov3
=
ov4
=
ov5
=
(
acc_t
)
0.0
;
opv0
=
opv1
=
opv2
=
opv3
=
opv4
=
opv5
=
(
acc_t
)
0.0
;
}
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)
#endif
{
int
nfrom
,
nto
,
tid
;
IP_PRE_omp_range_id
(
nfrom
,
nto
,
tid
,
inum
,
nthreads
);
FORCE_T
*
_noalias
const
f
=
f_start
+
(
tid
*
f_stride
);
if
(
fix
->
need_zero
(
tid
))
memset
(
f
,
0
,
f_stride
*
sizeof
(
FORCE_T
));
const
int5_t
*
_noalias
const
dihedrallist
=
(
int5_t
*
)
neighbor
->
dihedrallist
[
0
];
const
flt_t
qqrd2e
=
force
->
qqrd2e
;
acc_t
sedihedral
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
;
acc_t
sevdwl
,
secoul
,
spv0
,
spv1
,
spv2
,
spv3
,
spv4
,
spv5
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
sevdwl
=
secoul
=
sedihedral
=
(
acc_t
)
0.0
;
if
(
vflag
)
{
sv0
=
sv1
=
sv2
=
sv3
=
sv4
=
sv5
=
(
acc_t
)
0.0
;
spv0
=
spv1
=
spv2
=
spv3
=
spv4
=
spv5
=
(
acc_t
)
0.0
;
}
}
#if defined(LMP_SIMD_COMPILER_TEST)
#pragma vector aligned
#pragma simd reduction(+:sedihedral, sevdwl, secoul, sv0, sv1, sv2, \
sv3, sv4, sv5, spv0, spv1, spv2, spv3, spv4, spv5)
#endif
for
(
int
n
=
nfrom
;
n
<
nto
;
n
++
)
{
const
int
i1
=
dihedrallist
[
n
].
a
;
const
int
i2
=
dihedrallist
[
n
].
b
;
const
int
i3
=
dihedrallist
[
n
].
c
;
const
int
i4
=
dihedrallist
[
n
].
d
;
const
int
type
=
dihedrallist
[
n
].
t
;
// 1st bond
const
flt_t
vb1x
=
x
[
i1
].
x
-
x
[
i2
].
x
;
const
flt_t
vb1y
=
x
[
i1
].
y
-
x
[
i2
].
y
;
const
flt_t
vb1z
=
x
[
i1
].
z
-
x
[
i2
].
z
;
const
int
itype
=
x
[
i1
].
w
;
// 2nd bond
const
flt_t
vb2xm
=
x
[
i2
].
x
-
x
[
i3
].
x
;
const
flt_t
vb2ym
=
x
[
i2
].
y
-
x
[
i3
].
y
;
const
flt_t
vb2zm
=
x
[
i2
].
z
-
x
[
i3
].
z
;
// 3rd bond
const
flt_t
vb3x
=
x
[
i4
].
x
-
x
[
i3
].
x
;
const
flt_t
vb3y
=
x
[
i4
].
y
-
x
[
i3
].
y
;
const
flt_t
vb3z
=
x
[
i4
].
z
-
x
[
i3
].
z
;
const
int
jtype
=
x
[
i4
].
w
;
// 1-4
const
flt_t
delx
=
x
[
i1
].
x
-
x
[
i4
].
x
;
const
flt_t
dely
=
x
[
i1
].
y
-
x
[
i4
].
y
;
const
flt_t
delz
=
x
[
i1
].
z
-
x
[
i4
].
z
;
// c,s calculation
const
flt_t
ax
=
vb1y
*
vb2zm
-
vb1z
*
vb2ym
;
const
flt_t
ay
=
vb1z
*
vb2xm
-
vb1x
*
vb2zm
;
const
flt_t
az
=
vb1x
*
vb2ym
-
vb1y
*
vb2xm
;
const
flt_t
bx
=
vb3y
*
vb2zm
-
vb3z
*
vb2ym
;
const
flt_t
by
=
vb3z
*
vb2xm
-
vb3x
*
vb2zm
;
const
flt_t
bz
=
vb3x
*
vb2ym
-
vb3y
*
vb2xm
;
const
flt_t
rasq
=
ax
*
ax
+
ay
*
ay
+
az
*
az
;
const
flt_t
rbsq
=
bx
*
bx
+
by
*
by
+
bz
*
bz
;
const
flt_t
rgsq
=
vb2xm
*
vb2xm
+
vb2ym
*
vb2ym
+
vb2zm
*
vb2zm
;
const
flt_t
rg
=
sqrt
(
rgsq
);
flt_t
rginv
,
ra2inv
,
rb2inv
;
rginv
=
ra2inv
=
rb2inv
=
(
flt_t
)
0.0
;
if
(
rg
>
0
)
rginv
=
(
flt_t
)
1.0
/
rg
;
if
(
rasq
>
0
)
ra2inv
=
(
flt_t
)
1.0
/
rasq
;
if
(
rbsq
>
0
)
rb2inv
=
(
flt_t
)
1.0
/
rbsq
;
const
flt_t
rabinv
=
sqrt
(
ra2inv
*
rb2inv
);
flt_t
c
=
(
ax
*
bx
+
ay
*
by
+
az
*
bz
)
*
rabinv
;
const
flt_t
s
=
rg
*
rabinv
*
(
ax
*
vb3x
+
ay
*
vb3y
+
az
*
vb3z
);
// error check
#ifndef LMP_SIMD_COMPILER_TEST
if
(
c
>
PTOLERANCE
||
c
<
MTOLERANCE
)
{
int
me
=
comm
->
me
;
if
(
screen
)
{
char
str
[
128
];
sprintf
(
str
,
"Dihedral problem: %d/%d "
BIGINT_FORMAT
" "
TAGINT_FORMAT
" "
TAGINT_FORMAT
" "
TAGINT_FORMAT
" "
TAGINT_FORMAT
,
me
,
tid
,
update
->
ntimestep
,
atom
->
tag
[
i1
],
atom
->
tag
[
i2
],
atom
->
tag
[
i3
],
atom
->
tag
[
i4
]);
error
->
warning
(
FLERR
,
str
,
0
);
fprintf
(
screen
,
" 1st atom: %d %g %g %g
\n
"
,
me
,
x
[
i1
].
x
,
x
[
i1
].
y
,
x
[
i1
].
z
);
fprintf
(
screen
,
" 2nd atom: %d %g %g %g
\n
"
,
me
,
x
[
i2
].
x
,
x
[
i2
].
y
,
x
[
i2
].
z
);
fprintf
(
screen
,
" 3rd atom: %d %g %g %g
\n
"
,
me
,
x
[
i3
].
x
,
x
[
i3
].
y
,
x
[
i3
].
z
);
fprintf
(
screen
,
" 4th atom: %d %g %g %g
\n
"
,
me
,
x
[
i4
].
x
,
x
[
i4
].
y
,
x
[
i4
].
z
);
}
}
#endif
if
(
c
>
(
flt_t
)
1.0
)
c
=
(
flt_t
)
1.0
;
if
(
c
<
(
flt_t
)
-
1.0
)
c
=
(
flt_t
)
-
1.0
;
const
flt_t
tcos_shift
=
fc
.
bp
[
type
].
cos_shift
;
const
flt_t
tsin_shift
=
fc
.
bp
[
type
].
sin_shift
;
const
flt_t
tk
=
fc
.
bp
[
type
].
k
;
const
int
m
=
fc
.
bp
[
type
].
multiplicity
;
flt_t
p
=
(
flt_t
)
1.0
;
flt_t
ddf1
,
df1
;
ddf1
=
df1
=
(
flt_t
)
0.0
;
for
(
int
i
=
0
;
i
<
m
;
i
++
)
{
ddf1
=
p
*
c
-
df1
*
s
;
df1
=
p
*
s
+
df1
*
c
;
p
=
ddf1
;
}
p
=
p
*
tcos_shift
+
df1
*
tsin_shift
;
df1
=
df1
*
tcos_shift
-
ddf1
*
tsin_shift
;
df1
*=
-
m
;
p
+=
(
flt_t
)
1.0
;
if
(
m
==
0
)
{
p
=
(
flt_t
)
1.0
+
tcos_shift
;
df1
=
(
flt_t
)
0.0
;
}
const
flt_t
fg
=
vb1x
*
vb2xm
+
vb1y
*
vb2ym
+
vb1z
*
vb2zm
;
const
flt_t
hg
=
vb3x
*
vb2xm
+
vb3y
*
vb2ym
+
vb3z
*
vb2zm
;
const
flt_t
fga
=
fg
*
ra2inv
*
rginv
;
const
flt_t
hgb
=
hg
*
rb2inv
*
rginv
;
const
flt_t
gaa
=
-
ra2inv
*
rg
;
const
flt_t
gbb
=
rb2inv
*
rg
;
const
flt_t
dtfx
=
gaa
*
ax
;
const
flt_t
dtfy
=
gaa
*
ay
;
const
flt_t
dtfz
=
gaa
*
az
;
const
flt_t
dtgx
=
fga
*
ax
-
hgb
*
bx
;
const
flt_t
dtgy
=
fga
*
ay
-
hgb
*
by
;
const
flt_t
dtgz
=
fga
*
az
-
hgb
*
bz
;
const
flt_t
dthx
=
gbb
*
bx
;
const
flt_t
dthy
=
gbb
*
by
;
const
flt_t
dthz
=
gbb
*
bz
;
const
flt_t
df
=
-
tk
*
df1
;
const
flt_t
sx2
=
df
*
dtgx
;
const
flt_t
sy2
=
df
*
dtgy
;
const
flt_t
sz2
=
df
*
dtgz
;
flt_t
f1x
=
df
*
dtfx
;
flt_t
f1y
=
df
*
dtfy
;
flt_t
f1z
=
df
*
dtfz
;
const
flt_t
f2x
=
sx2
-
f1x
;
const
flt_t
f2y
=
sy2
-
f1y
;
const
flt_t
f2z
=
sz2
-
f1z
;
flt_t
f4x
=
df
*
dthx
;
flt_t
f4y
=
df
*
dthy
;
flt_t
f4z
=
df
*
dthz
;
const
flt_t
f3x
=
-
sx2
-
f4x
;
const
flt_t
f3y
=
-
sy2
-
f4y
;
const
flt_t
f3z
=
-
sz2
-
f4z
;
if
(
EVFLAG
)
{
flt_t
deng
;
if
(
EFLAG
)
deng
=
tk
*
p
;
IP_PRE_ev_tally_dihed
(
EFLAG
,
eatom
,
vflag
,
deng
,
i1
,
i2
,
i3
,
i4
,
f1x
,
f1y
,
f1z
,
f3x
,
f3y
,
f3z
,
f4x
,
f4y
,
f4z
,
vb1x
,
vb1y
,
vb1z
,
-
vb2xm
,
-
vb2ym
,
-
vb2zm
,
vb3x
,
vb3y
,
vb3z
,
sedihedral
,
f
,
NEWTON_BOND
,
nlocal
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
);
}
#if defined(LMP_SIMD_COMPILER_TEST)
#pragma simdoff
#endif
{
if
(
NEWTON_BOND
||
i2
<
nlocal
)
{
f
[
i2
].
x
+=
f2x
;
f
[
i2
].
y
+=
f2y
;
f
[
i2
].
z
+=
f2z
;
}
if
(
NEWTON_BOND
||
i3
<
nlocal
)
{
f
[
i3
].
x
+=
f3x
;
f
[
i3
].
y
+=
f3y
;
f
[
i3
].
z
+=
f3z
;
}
}
// 1-4 LJ and Coulomb interactions
// tally energy/virial in pair, using newton_bond as newton flag
const
flt_t
tweight
=
fc
.
weight
[
type
];
const
flt_t
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
flt_t
r2inv
=
(
flt_t
)
1.0
/
rsq
;
const
flt_t
r6inv
=
r2inv
*
r2inv
*
r2inv
;
flt_t
forcecoul
;
if
(
implicit
)
forcecoul
=
qqrd2e
*
q
[
i1
]
*
q
[
i4
]
*
r2inv
;
else
forcecoul
=
qqrd2e
*
q
[
i1
]
*
q
[
i4
]
*
sqrt
(
r2inv
);
const
flt_t
forcelj
=
r6inv
*
(
fc
.
ljp
[
itype
][
jtype
].
lj1
*
r6inv
-
fc
.
ljp
[
itype
][
jtype
].
lj2
);
const
flt_t
fpair
=
tweight
*
(
forcelj
+
forcecoul
)
*
r2inv
;
if
(
NEWTON_BOND
||
i1
<
nlocal
)
{
f1x
+=
delx
*
fpair
;
f1y
+=
dely
*
fpair
;
f1z
+=
delz
*
fpair
;
}
if
(
NEWTON_BOND
||
i4
<
nlocal
)
{
f4x
-=
delx
*
fpair
;
f4y
-=
dely
*
fpair
;
f4z
-=
delz
*
fpair
;
}
if
(
EVFLAG
)
{
flt_t
ev_pre
=
(
flt_t
)
0
;
if
(
NEWTON_BOND
||
i1
<
nlocal
)
ev_pre
+=
(
flt_t
)
0.5
;
if
(
NEWTON_BOND
||
i4
<
nlocal
)
ev_pre
+=
(
flt_t
)
0.5
;
if
(
EFLAG
)
{
flt_t
ecoul
,
evdwl
;
ecoul
=
tweight
*
forcecoul
;
evdwl
=
tweight
*
r6inv
*
(
fc
.
ljp
[
itype
][
jtype
].
lj3
*
r6inv
-
fc
.
ljp
[
itype
][
jtype
].
lj4
);
secoul
+=
ev_pre
*
ecoul
;
sevdwl
+=
ev_pre
*
evdwl
;
if
(
eatom
)
{
evdwl
*=
(
flt_t
)
0.5
;
evdwl
+=
(
flt_t
)
0.5
*
ecoul
;
if
(
NEWTON_BOND
||
i1
<
nlocal
)
f
[
i1
].
w
+=
evdwl
;
if
(
NEWTON_BOND
||
i4
<
nlocal
)
f
[
i4
].
w
+=
evdwl
;
}
}
// IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
// delx, dely, delz);
if
(
vflag
)
{
spv0
+=
ev_pre
*
delx
*
delx
*
fpair
;
spv1
+=
ev_pre
*
dely
*
dely
*
fpair
;
spv2
+=
ev_pre
*
delz
*
delz
*
fpair
;
spv3
+=
ev_pre
*
delx
*
dely
*
fpair
;
spv4
+=
ev_pre
*
delx
*
delz
*
fpair
;
spv5
+=
ev_pre
*
dely
*
delz
*
fpair
;
}
}
// apply force to each of 4 atoms
#if defined(LMP_SIMD_COMPILER_TEST)
#pragma simdoff
#endif
{
if
(
NEWTON_BOND
||
i1
<
nlocal
)
{
f
[
i1
].
x
+=
f1x
;
f
[
i1
].
y
+=
f1y
;
f
[
i1
].
z
+=
f1z
;
}
if
(
NEWTON_BOND
||
i4
<
nlocal
)
{
f
[
i4
].
x
+=
f4x
;
f
[
i4
].
y
+=
f4y
;
f
[
i4
].
z
+=
f4z
;
}
}
}
// for n
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
oedihedral
+=
sedihedral
;
oecoul
+=
secoul
;
oevdwl
+=
sevdwl
;
}
if
(
vflag
)
{
ov0
+=
sv0
;
ov1
+=
sv1
;
ov2
+=
sv2
;
ov3
+=
sv3
;
ov4
+=
sv4
;
ov5
+=
sv5
;
opv0
+=
spv0
;
opv1
+=
spv1
;
opv2
+=
spv2
;
opv3
+=
spv3
;
opv4
+=
spv4
;
opv5
+=
spv5
;
}
}
}
// omp parallel
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
energy
+=
oedihedral
;
force
->
pair
->
eng_vdwl
+=
oevdwl
;
force
->
pair
->
eng_coul
+=
oecoul
;
}
if
(
vflag
)
{
virial
[
0
]
+=
ov0
;
virial
[
1
]
+=
ov1
;
virial
[
2
]
+=
ov2
;
virial
[
3
]
+=
ov3
;
virial
[
4
]
+=
ov4
;
virial
[
5
]
+=
ov5
;
force
->
pair
->
virial
[
0
]
+=
opv0
;
force
->
pair
->
virial
[
1
]
+=
opv1
;
force
->
pair
->
virial
[
2
]
+=
opv2
;
force
->
pair
->
virial
[
3
]
+=
opv3
;
force
->
pair
->
virial
[
4
]
+=
opv4
;
force
->
pair
->
virial
[
5
]
+=
opv5
;
}
}
fix
->
set_reduce_flag
();
}
#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
EVFLAG
,
int
EFLAG
,
int
NEWTON_BOND
,
class
flt_t
,
class
acc_t
>
void
DihedralCharmmIntel
::
eval
(
const
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
)
{
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
=
neighbor
->
ndihedrallist
;
if
(
inum
==
0
)
return
;
ATOM_T
*
_noalias
const
x
=
buffers
->
get_x
(
0
);
flt_t
*
_noalias
const
q
=
buffers
->
get_q
(
0
);
const
int
nlocal
=
atom
->
nlocal
;
const
int
nall
=
nlocal
+
atom
->
nghost
;
int
f_stride
;
if
(
NEWTON_BOND
)
f_stride
=
buffers
->
get_stride
(
nall
);
else
f_stride
=
buffers
->
get_stride
(
nlocal
);
int
tc
;
FORCE_T
*
_noalias
f_start
;
acc_t
*
_noalias
ev_global
;
IP_PRE_get_buffers
(
0
,
buffers
,
fix
,
tc
,
f_start
,
ev_global
);
const
int
nthreads
=
tc
;
acc_t
oedihedral
,
ov0
,
ov1
,
ov2
,
ov3
,
ov4
,
ov5
;
acc_t
oevdwl
,
oecoul
,
opv0
,
opv1
,
opv2
,
opv3
,
opv4
,
opv5
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
oevdwl
=
oecoul
=
oedihedral
=
(
acc_t
)
0.0
;
if
(
vflag
)
{
ov0
=
ov1
=
ov2
=
ov3
=
ov4
=
ov5
=
(
acc_t
)
0.0
;
opv0
=
opv1
=
opv2
=
opv3
=
opv4
=
opv5
=
(
acc_t
)
0.0
;
}
}
#if defined(_OPENMP)
#pragma omp parallel default(none) \
shared(f_start,f_stride,fc) \
reduction(+:oevdwl,oecoul,oedihedral,ov0,ov1,ov2,ov3,ov4,ov5, \
opv0,opv1,opv2,opv3,opv4,opv5)
#endif
{
int
nfrom
,
nto
,
tid
;
IP_PRE_omp_range_id
(
nfrom
,
nto
,
tid
,
inum
,
nthreads
);
FORCE_T
*
_noalias
const
f
=
f_start
+
(
tid
*
f_stride
);
if
(
fix
->
need_zero
(
tid
))
memset
(
f
,
0
,
f_stride
*
sizeof
(
FORCE_T
));
const
int
*
_noalias
const
dihedrallist
=
(
int
*
)
neighbor
->
dihedrallist
[
0
];
const
flt_t
*
_noalias
const
weight
=
&
(
fc
.
weight
[
0
]);
const
flt_t
*
_noalias
const
x_f
=
&
(
x
[
0
].
x
);
const
flt_t
*
_noalias
const
cos_shift
=
&
(
fc
.
bp
[
0
].
cos_shift
);
const
flt_t
*
_noalias
const
sin_shift
=
&
(
fc
.
bp
[
0
].
sin_shift
);
const
flt_t
*
_noalias
const
k
=
&
(
fc
.
bp
[
0
].
k
);
const
int
*
_noalias
const
multiplicity
=
&
(
fc
.
bp
[
0
].
multiplicity
);
const
flt_t
*
_noalias
const
plj1
=
&
(
fc
.
ljp
[
0
][
0
].
lj1
);
const
flt_t
*
_noalias
const
plj2
=
&
(
fc
.
ljp
[
0
][
0
].
lj2
);
const
flt_t
*
_noalias
const
plj3
=
&
(
fc
.
ljp
[
0
][
0
].
lj3
);
const
flt_t
*
_noalias
const
plj4
=
&
(
fc
.
ljp
[
0
][
0
].
lj4
);
acc_t
*
_noalias
const
pforce
=
&
(
f
[
0
].
x
);
acc_t
*
_noalias
const
featom
=
&
(
f
[
0
].
w
);
const
flt_t
qqrd2e
=
force
->
qqrd2e
;
SIMD_acc_t
sedihedral
,
sv0
,
sv1
,
sv2
,
sv3
,
sv4
,
sv5
;
SIMD_acc_t
sevdwl
,
secoul
,
spv0
,
spv1
,
spv2
,
spv3
,
spv4
,
spv5
;
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
sevdwl
=
SIMD_set
((
acc_t
)
0.0
);
secoul
=
SIMD_set
((
acc_t
)
0.0
);
sedihedral
=
SIMD_set
((
acc_t
)
0.0
);
}
if
(
vflag
)
{
sv0
=
SIMD_set
((
acc_t
)
0.0
);
sv1
=
SIMD_set
((
acc_t
)
0.0
);
sv2
=
SIMD_set
((
acc_t
)
0.0
);
sv3
=
SIMD_set
((
acc_t
)
0.0
);
sv4
=
SIMD_set
((
acc_t
)
0.0
);
sv5
=
SIMD_set
((
acc_t
)
0.0
);
spv0
=
SIMD_set
((
acc_t
)
0.0
);
spv1
=
SIMD_set
((
acc_t
)
0.0
);
spv2
=
SIMD_set
((
acc_t
)
0.0
);
spv3
=
SIMD_set
((
acc_t
)
0.0
);
spv4
=
SIMD_set
((
acc_t
)
0.0
);
spv5
=
SIMD_set
((
acc_t
)
0.0
);
}
}
SIMD_int
n_offset
=
SIMD_set
(
0
,
5
,
10
,
15
,
20
,
25
,
30
,
35
,
40
,
45
,
50
,
55
,
60
,
65
,
70
,
75
)
+
(
nfrom
*
5
);
const
int
nto5
=
nto
*
5
;
const
int
nlocals4
=
nlocal
<<
4
;
const
SIMD_int
simd_nlocals4
=
SIMD_set
(
nlocals4
);
const
int
ntypes
=
atom
->
ntypes
+
1
;
for
(
int
n
=
nfrom
;
n
<
nto
;
n
+=
swidth
)
{
SIMD_mask
nmask
=
n_offset
<
nto5
;
SIMD_int
i1
=
SIMD_gather
(
nmask
,
dihedrallist
,
n_offset
);
const
SIMD_flt_t
q1
=
SIMD_gather
(
nmask
,
q
,
i1
);
i1
=
i1
<<
4
;
const
SIMD_int
i2
=
SIMD_gather
(
nmask
,
dihedrallist
+
1
,
n_offset
)
<<
4
;
const
SIMD_int
i3
=
SIMD_gather
(
nmask
,
dihedrallist
+
2
,
n_offset
)
<<
4
;
SIMD_int
i4
=
SIMD_gather
(
nmask
,
dihedrallist
+
3
,
n_offset
);
const
SIMD_flt_t
q4
=
SIMD_gather
(
nmask
,
q
,
i4
);
i4
=
i4
<<
4
;
SIMD_int
type
=
SIMD_gather
(
nmask
,
dihedrallist
+
4
,
n_offset
);
const
SIMD_flt_t
tweight
=
SIMD_gather
(
nmask
,
weight
,
type
);
type
=
type
<<
2
;
n_offset
=
n_offset
+
swidth
*
5
;
// 1st bond
SIMD_flt_t
x1
,
x2
,
y1
,
y2
,
z1
,
z2
;
SIMD_int
itype
;
SIMD_atom_gather
(
nmask
,
x_f
,
i1
,
x1
,
y1
,
z1
,
itype
);
SIMD_atom_gather
(
nmask
,
x_f
,
i2
,
x2
,
y2
,
z2
);
const
SIMD_flt_t
vb1x
=
x1
-
x2
;
const
SIMD_flt_t
vb1y
=
y1
-
y2
;
const
SIMD_flt_t
vb1z
=
z1
-
z2
;
// 2nd bond
SIMD_flt_t
x3
,
y3
,
z3
;
SIMD_atom_gather
(
nmask
,
x_f
,
i3
,
x3
,
y3
,
z3
);
const
SIMD_flt_t
vb2xm
=
x2
-
x3
;
const
SIMD_flt_t
vb2ym
=
y2
-
y3
;
const
SIMD_flt_t
vb2zm
=
z2
-
z3
;
// 3rd bond
SIMD_flt_t
x4
,
y4
,
z4
;
SIMD_int
jtype
;
SIMD_atom_gather
(
nmask
,
x_f
,
i4
,
x4
,
y4
,
z4
,
jtype
);
const
SIMD_flt_t
vb3x
=
x4
-
x3
;
const
SIMD_flt_t
vb3y
=
y4
-
y3
;
const
SIMD_flt_t
vb3z
=
z4
-
z3
;
// 1-4
const
SIMD_flt_t
delx
=
x1
-
x4
;
const
SIMD_flt_t
dely
=
y1
-
y4
;
const
SIMD_flt_t
delz
=
z1
-
z4
;
// c,s calculation
const
SIMD_flt_t
ax
=
vb1y
*
vb2zm
-
vb1z
*
vb2ym
;
const
SIMD_flt_t
ay
=
vb1z
*
vb2xm
-
vb1x
*
vb2zm
;
const
SIMD_flt_t
az
=
vb1x
*
vb2ym
-
vb1y
*
vb2xm
;
const
SIMD_flt_t
bx
=
vb3y
*
vb2zm
-
vb3z
*
vb2ym
;
const
SIMD_flt_t
by
=
vb3z
*
vb2xm
-
vb3x
*
vb2zm
;
const
SIMD_flt_t
bz
=
vb3x
*
vb2ym
-
vb3y
*
vb2xm
;
const
SIMD_flt_t
rasq
=
ax
*
ax
+
ay
*
ay
+
az
*
az
;
const
SIMD_flt_t
rbsq
=
bx
*
bx
+
by
*
by
+
bz
*
bz
;
const
SIMD_flt_t
rgsq
=
vb2xm
*
vb2xm
+
vb2ym
*
vb2ym
+
vb2zm
*
vb2zm
;
const
SIMD_flt_t
rg
=
SIMD_sqrt
(
rgsq
);
const
SIMD_flt_t
szero
=
SIMD_set
((
flt_t
)
0.0
);
const
SIMD_flt_t
rginv
=
SIMD_rcpz
(
rg
>
szero
,
rg
);
const
SIMD_flt_t
ra2inv
=
SIMD_rcpz
(
rasq
>
szero
,
rasq
);
const
SIMD_flt_t
rb2inv
=
SIMD_rcpz
(
rbsq
>
szero
,
rbsq
);
const
SIMD_flt_t
rabinv
=
SIMD_sqrt
(
ra2inv
*
rb2inv
);
SIMD_flt_t
c
=
(
ax
*
bx
+
ay
*
by
+
az
*
bz
)
*
rabinv
;
const
SIMD_flt_t
s
=
rg
*
rabinv
*
(
ax
*
vb3x
+
ay
*
vb3y
+
az
*
vb3z
);
// error check
const
SIMD_flt_t
one
=
SIMD_set
((
flt_t
)
1.0
);
const
SIMD_flt_t
mone
=
SIMD_set
((
flt_t
)
-
1.0
);
const
SIMD_flt_t
ptol
=
SIMD_set
(
PTOLERANCE
);
const
SIMD_flt_t
ntol
=
SIMD_set
(
MTOLERANCE
);
if
(
c
>
ptol
||
c
<
ntol
)
if
(
screen
)
error
->
warning
(
FLERR
,
"Dihedral problem."
);
c
=
SIMD_set
(
c
,
c
>
one
,
one
);
c
=
SIMD_set
(
c
,
c
<
mone
,
mone
);
const
SIMD_flt_t
tcos_shift
=
SIMD_gather
(
nmask
,
cos_shift
,
type
);
const
SIMD_flt_t
tsin_shift
=
SIMD_gather
(
nmask
,
sin_shift
,
type
);
const
SIMD_flt_t
tk
=
SIMD_gather
(
nmask
,
k
,
type
);
const
SIMD_int
m
=
SIMD_gatherz_offset
<
flt_t
>
(
nmask
,
multiplicity
,
type
);
SIMD_flt_t
p
(
one
);
SIMD_flt_t
ddf1
(
szero
);
SIMD_flt_t
df1
(
szero
);
const
int
m_max
=
SIMD_max
(
m
);
for
(
int
i
=
0
;
i
<
m_max
;
i
++
)
{
const
SIMD_mask
my_m
=
i
<
m
;
ddf1
=
SIMD_set
(
ddf1
,
my_m
,
p
*
c
-
df1
*
s
);
df1
=
SIMD_set
(
df1
,
my_m
,
p
*
s
+
df1
*
c
);
p
=
SIMD_set
(
p
,
my_m
,
ddf1
);
}
SIMD_flt_t
multf
;
SIMD_cast
(
-
m
,
multf
);
p
=
p
*
tcos_shift
+
df1
*
tsin_shift
;
df1
=
df1
*
tcos_shift
-
ddf1
*
tsin_shift
;
df1
=
df1
*
multf
;
p
=
p
+
one
;
SIMD_mask
mzero
=
(
m
==
SIMD_set
((
int
)
0
));
p
=
SIMD_set
(
p
,
mzero
,
one
+
tcos_shift
);
df1
=
SIMD_set
(
df1
,
mzero
,
szero
);
const
SIMD_flt_t
fg
=
vb1x
*
vb2xm
+
vb1y
*
vb2ym
+
vb1z
*
vb2zm
;
const
SIMD_flt_t
hg
=
vb3x
*
vb2xm
+
vb3y
*
vb2ym
+
vb3z
*
vb2zm
;
const
SIMD_flt_t
fga
=
fg
*
ra2inv
*
rginv
;
const
SIMD_flt_t
hgb
=
hg
*
rb2inv
*
rginv
;
const
SIMD_flt_t
gaa
=
-
ra2inv
*
rg
;
const
SIMD_flt_t
gbb
=
rb2inv
*
rg
;
const
SIMD_flt_t
dtfx
=
gaa
*
ax
;
const
SIMD_flt_t
dtfy
=
gaa
*
ay
;
const
SIMD_flt_t
dtfz
=
gaa
*
az
;
const
SIMD_flt_t
dtgx
=
fga
*
ax
-
hgb
*
bx
;
const
SIMD_flt_t
dtgy
=
fga
*
ay
-
hgb
*
by
;
const
SIMD_flt_t
dtgz
=
fga
*
az
-
hgb
*
bz
;
const
SIMD_flt_t
dthx
=
gbb
*
bx
;
const
SIMD_flt_t
dthy
=
gbb
*
by
;
const
SIMD_flt_t
dthz
=
gbb
*
bz
;
const
SIMD_flt_t
df
=
-
tk
*
df1
;
const
SIMD_flt_t
sx2
=
df
*
dtgx
;
const
SIMD_flt_t
sy2
=
df
*
dtgy
;
const
SIMD_flt_t
sz2
=
df
*
dtgz
;
SIMD_flt_t
f1x
=
df
*
dtfx
;
SIMD_flt_t
f1y
=
df
*
dtfy
;
SIMD_flt_t
f1z
=
df
*
dtfz
;
SIMD_flt_t
f2x
=
sx2
-
f1x
;
SIMD_flt_t
f2y
=
sy2
-
f1y
;
SIMD_flt_t
f2z
=
sz2
-
f1z
;
SIMD_flt_t
f4x
=
df
*
dthx
;
SIMD_flt_t
f4y
=
df
*
dthy
;
SIMD_flt_t
f4z
=
df
*
dthz
;
SIMD_flt_t
f3x
=
-
sx2
-
f4x
;
SIMD_flt_t
f3y
=
-
sy2
-
f4y
;
SIMD_flt_t
f3z
=
-
sz2
-
f4z
;
SIMD_flt_t
qdeng
;
if
(
EVFLAG
)
{
SIMD_flt_t
ev_pre
;
if
(
NEWTON_BOND
)
ev_pre
=
one
;
else
{
ev_pre
=
szero
;
const
SIMD_flt_t
quarter
=
SIMD_set
((
flt_t
)
0.25
);
ev_pre
=
SIMD_add
(
ev_pre
,
i1
<
simd_nlocals4
,
ev_pre
,
quarter
);
ev_pre
=
SIMD_add
(
ev_pre
,
i2
<
simd_nlocals4
,
ev_pre
,
quarter
);
ev_pre
=
SIMD_add
(
ev_pre
,
i3
<
simd_nlocals4
,
ev_pre
,
quarter
);
ev_pre
=
SIMD_add
(
ev_pre
,
i4
<
simd_nlocals4
,
ev_pre
,
quarter
);
}
SIMD_zero_masked
(
nmask
,
ev_pre
);
if
(
EFLAG
)
{
const
SIMD_flt_t
deng
=
tk
*
p
;
sedihedral
=
SIMD_ev_add
(
sedihedral
,
ev_pre
*
deng
);
if
(
eatom
)
{
qdeng
=
deng
*
SIMD_set
((
flt_t
)
0.25
);
SIMD_mask
newton_mask
;
if
(
NEWTON_BOND
)
newton_mask
=
nmask
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i2
,
simd_nlocals4
);
SIMD_flt_t
ieng
=
qdeng
;
SIMD_jeng_update
(
newton_mask
,
featom
,
i2
,
ieng
);
ieng
=
qdeng
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i3
,
simd_nlocals4
);
SIMD_jeng_update
(
newton_mask
,
featom
,
i3
,
ieng
);
}
}
if
(
vflag
)
{
sv0
=
SIMD_ev_add
(
sv0
,
ev_pre
*
(
vb1x
*
f1x
-
vb2xm
*
f3x
+
(
vb3x
-
vb2xm
)
*
f4x
));
sv1
=
SIMD_ev_add
(
sv1
,
ev_pre
*
(
vb1y
*
f1y
-
vb2ym
*
f3y
+
(
vb3y
-
vb2ym
)
*
f4y
));
sv2
=
SIMD_ev_add
(
sv2
,
ev_pre
*
(
vb1z
*
f1z
-
vb2zm
*
f3z
+
(
vb3z
-
vb2zm
)
*
f4z
));
sv3
=
SIMD_ev_add
(
sv3
,
ev_pre
*
(
vb1x
*
f1y
-
vb2xm
*
f3y
+
(
vb3x
-
vb2xm
)
*
f4y
));
sv4
=
SIMD_ev_add
(
sv4
,
ev_pre
*
(
vb1x
*
f1z
-
vb2xm
*
f3z
+
(
vb3x
-
vb2xm
)
*
f4z
));
sv5
=
SIMD_ev_add
(
sv5
,
ev_pre
*
(
vb1y
*
f1z
-
vb2ym
*
f3z
+
(
vb3y
-
vb2ym
)
*
f4z
));
}
}
SIMD_mask
newton_mask
;
if
(
NEWTON_BOND
)
newton_mask
=
nmask
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i2
,
simd_nlocals4
);
SIMD_safe_jforce
(
newton_mask
,
pforce
,
i2
,
f2x
,
f2y
,
f2z
);
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i3
,
simd_nlocals4
);
SIMD_safe_jforce
(
newton_mask
,
pforce
,
i3
,
f3x
,
f3y
,
f3z
);
// 1-4 LJ and Coulomb interactions
// tally energy/virial in pair, using newton_bond as newton flag
const
SIMD_flt_t
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
const
SIMD_flt_t
r2inv
=
SIMD_rcpz
(
nmask
,
rsq
);
const
SIMD_flt_t
r6inv
=
r2inv
*
r2inv
*
r2inv
;
const
SIMD_flt_t
simd_qqrd2e
=
SIMD_set
(
qqrd2e
);
SIMD_flt_t
forcecoul
;
if
(
implicit
)
forcecoul
=
simd_qqrd2e
*
q1
*
q4
*
r2inv
;
else
forcecoul
=
simd_qqrd2e
*
q1
*
q4
*
SIMD_sqrt
(
r2inv
);
const
SIMD_int
ijtype
=
(
itype
*
ntypes
+
jtype
)
<<
2
;
const
SIMD_flt_t
lj1
=
SIMD_gather
(
nmask
,
plj1
,
ijtype
);
const
SIMD_flt_t
lj2
=
SIMD_gather
(
nmask
,
plj2
,
ijtype
);
const
SIMD_flt_t
forcelj
=
r6inv
*
(
lj1
*
r6inv
-
lj2
);
const
SIMD_flt_t
fpair
=
tweight
*
(
forcelj
+
forcecoul
)
*
r2inv
;
f1x
=
f1x
+
delx
*
fpair
;
f1y
=
f1y
+
dely
*
fpair
;
f1z
=
f1z
+
delz
*
fpair
;
f4x
=
f4x
-
delx
*
fpair
;
f4y
=
f4y
-
dely
*
fpair
;
f4z
=
f4z
-
delz
*
fpair
;
if
(
EVFLAG
)
{
SIMD_flt_t
ev_pre
;
if
(
NEWTON_BOND
)
ev_pre
=
one
;
else
{
ev_pre
=
szero
;
const
SIMD_flt_t
half
=
SIMD_set
((
flt_t
)
0.5
);
ev_pre
=
SIMD_add
(
ev_pre
,
i1
<
simd_nlocals4
,
ev_pre
,
half
);
ev_pre
=
SIMD_add
(
ev_pre
,
i4
<
simd_nlocals4
,
ev_pre
,
half
);
}
SIMD_zero_masked
(
nmask
,
ev_pre
);
if
(
EFLAG
)
{
const
SIMD_flt_t
ecoul
=
tweight
*
forcecoul
;
const
SIMD_flt_t
lj3
=
SIMD_gather
(
nmask
,
plj3
,
ijtype
);
const
SIMD_flt_t
lj4
=
SIMD_gather
(
nmask
,
plj4
,
ijtype
);
SIMD_flt_t
evdwl
=
tweight
*
r6inv
*
(
lj3
*
r6inv
-
lj4
);
secoul
=
SIMD_ev_add
(
secoul
,
ev_pre
*
ecoul
);
sevdwl
=
SIMD_ev_add
(
sevdwl
,
ev_pre
*
evdwl
);
if
(
eatom
)
{
const
SIMD_flt_t
half
=
SIMD_set
((
flt_t
)
0.5
);
evdwl
=
evdwl
*
half
;
evdwl
=
evdwl
+
half
*
ecoul
+
qdeng
;
if
(
NEWTON_BOND
)
newton_mask
=
nmask
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i1
,
simd_nlocals4
);
SIMD_flt_t
ieng
=
evdwl
;
SIMD_jeng_update
(
newton_mask
,
featom
,
i1
,
ieng
);
ieng
=
evdwl
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i4
,
simd_nlocals4
);
SIMD_jeng_update
(
newton_mask
,
featom
,
i4
,
ieng
);
}
}
if
(
vflag
)
{
spv0
=
SIMD_ev_add
(
spv0
,
ev_pre
*
delx
*
delx
*
fpair
);
spv1
=
SIMD_ev_add
(
spv1
,
ev_pre
*
dely
*
dely
*
fpair
);
spv2
=
SIMD_ev_add
(
spv2
,
ev_pre
*
delz
*
delz
*
fpair
);
spv3
=
SIMD_ev_add
(
spv3
,
ev_pre
*
delx
*
dely
*
fpair
);
spv4
=
SIMD_ev_add
(
spv4
,
ev_pre
*
delx
*
delz
*
fpair
);
spv5
=
SIMD_ev_add
(
spv5
,
ev_pre
*
dely
*
delz
*
fpair
);
}
}
if
(
NEWTON_BOND
)
newton_mask
=
nmask
;
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i1
,
simd_nlocals4
);
SIMD_safe_jforce
(
newton_mask
,
pforce
,
i1
,
f1x
,
f1y
,
f1z
);
if
(
!
NEWTON_BOND
)
newton_mask
=
SIMD_lt
(
nmask
,
i4
,
simd_nlocals4
);
SIMD_safe_jforce
(
newton_mask
,
pforce
,
i4
,
f4x
,
f4y
,
f4z
);
}
// for n
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
oedihedral
+=
SIMD_sum
(
sedihedral
);
oecoul
+=
SIMD_sum
(
secoul
);
oevdwl
+=
SIMD_sum
(
sevdwl
);
}
if
(
vflag
)
{
ov0
+=
SIMD_sum
(
sv0
);
ov1
+=
SIMD_sum
(
sv1
);
ov2
+=
SIMD_sum
(
sv2
);
ov3
+=
SIMD_sum
(
sv3
);
ov4
+=
SIMD_sum
(
sv4
);
ov5
+=
SIMD_sum
(
sv5
);
opv0
+=
SIMD_sum
(
spv0
);
opv1
+=
SIMD_sum
(
spv1
);
opv2
+=
SIMD_sum
(
spv2
);
opv3
+=
SIMD_sum
(
spv3
);
opv4
+=
SIMD_sum
(
spv4
);
opv5
+=
SIMD_sum
(
spv5
);
}
}
}
// omp parallel
if
(
EVFLAG
)
{
if
(
EFLAG
)
{
energy
+=
oedihedral
;
force
->
pair
->
eng_vdwl
+=
oevdwl
;
force
->
pair
->
eng_coul
+=
oecoul
;
}
if
(
vflag
)
{
virial
[
0
]
+=
ov0
;
virial
[
1
]
+=
ov1
;
virial
[
2
]
+=
ov2
;
virial
[
3
]
+=
ov3
;
virial
[
4
]
+=
ov4
;
virial
[
5
]
+=
ov5
;
force
->
pair
->
virial
[
0
]
+=
opv0
;
force
->
pair
->
virial
[
1
]
+=
opv1
;
force
->
pair
->
virial
[
2
]
+=
opv2
;
force
->
pair
->
virial
[
3
]
+=
opv3
;
force
->
pair
->
virial
[
4
]
+=
opv4
;
force
->
pair
->
virial
[
5
]
+=
opv5
;
}
}
fix
->
set_reduce_flag
();
}
#endif
/* ---------------------------------------------------------------------- */
void
DihedralCharmmIntel
::
init_style
()
{
DihedralCharmm
::
init_style
();
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
]);
#ifdef _LMP_INTEL_OFFLOAD
_use_base
=
0
;
if
(
fix
->
offload_balance
()
!=
0.0
)
{
_use_base
=
1
;
return
;
}
#endif
fix
->
bond_init_check
();
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
DihedralCharmmIntel
::
pack_force_const
(
ForceConst
<
flt_t
>
&
fc
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
)
{
const
int
tp1
=
atom
->
ntypes
+
1
;
const
int
bp1
=
atom
->
ndihedraltypes
+
1
;
fc
.
set_ntypes
(
tp1
,
bp1
,
memory
);
buffers
->
set_ntypes
(
tp1
);
for
(
int
i
=
0
;
i
<
tp1
;
i
++
)
{
for
(
int
j
=
0
;
j
<
tp1
;
j
++
)
{
fc
.
ljp
[
i
][
j
].
lj1
=
lj14_1
[
i
][
j
];
fc
.
ljp
[
i
][
j
].
lj2
=
lj14_2
[
i
][
j
];
fc
.
ljp
[
i
][
j
].
lj3
=
lj14_3
[
i
][
j
];
fc
.
ljp
[
i
][
j
].
lj4
=
lj14_4
[
i
][
j
];
}
}
for
(
int
i
=
0
;
i
<
bp1
;
i
++
)
{
fc
.
bp
[
i
].
multiplicity
=
multiplicity
[
i
];
fc
.
bp
[
i
].
cos_shift
=
cos_shift
[
i
];
fc
.
bp
[
i
].
sin_shift
=
sin_shift
[
i
];
fc
.
bp
[
i
].
k
=
k
[
i
];
fc
.
weight
[
i
]
=
weight
[
i
];
}
}
/* ---------------------------------------------------------------------- */
template
<
class
flt_t
>
void
DihedralCharmmIntel
::
ForceConst
<
flt_t
>::
set_ntypes
(
const
int
npairtypes
,
const
int
nbondtypes
,
Memory
*
memory
)
{
if
(
npairtypes
!=
_npairtypes
)
{
if
(
_npairtypes
>
0
)
_memory
->
destroy
(
ljp
);
if
(
npairtypes
>
0
)
memory
->
create
(
ljp
,
npairtypes
,
npairtypes
,
"fc.ljp"
);
}
if
(
nbondtypes
!=
_nbondtypes
)
{
if
(
_nbondtypes
>
0
)
{
_memory
->
destroy
(
bp
);
_memory
->
destroy
(
weight
);
}
if
(
nbondtypes
>
0
)
{
_memory
->
create
(
bp
,
nbondtypes
,
"dihedralcharmmintel.bp"
);
_memory
->
create
(
weight
,
nbondtypes
,
"dihedralcharmmintel.weight"
);
}
}
_npairtypes
=
npairtypes
;
_nbondtypes
=
nbondtypes
;
_memory
=
memory
;
}
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