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improper_harmonic_kokkos.cpp
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rLAMMPS lammps
improper_harmonic_kokkos.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: Stan Moore (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include "improper_harmonic_kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "neighbor_kokkos.h"
#include "domain.h"
#include "force.h"
#include "update.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define TOLERANCE 0.05
#define SMALL 0.001
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
ImproperHarmonicKokkos
<
DeviceType
>::
ImproperHarmonicKokkos
(
LAMMPS
*
lmp
)
:
ImproperHarmonic
(
lmp
)
{
atomKK
=
(
AtomKokkos
*
)
atom
;
neighborKK
=
(
NeighborKokkos
*
)
neighbor
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
X_MASK
|
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
datamask_modify
=
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
k_warning_flag
=
DAT
::
tdual_int_scalar
(
"Dihedral:warning_flag"
);
d_warning_flag
=
k_warning_flag
.
view
<
DeviceType
>
();
h_warning_flag
=
k_warning_flag
.
h_view
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
ImproperHarmonicKokkos
<
DeviceType
>::~
ImproperHarmonicKokkos
()
{
if
(
!
copymode
)
{
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
}
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
ImproperHarmonicKokkos
<
DeviceType
>::
compute
(
int
eflag_in
,
int
vflag_in
)
{
eflag
=
eflag_in
;
vflag
=
vflag_in
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
0
;
// reallocate per-atom arrays if necessary
if
(
eflag_atom
)
{
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
create_kokkos
(
k_eatom
,
eatom
,
maxeatom
,
"improper:eatom"
);
d_eatom
=
k_eatom
.
d_view
;
}
if
(
vflag_atom
)
{
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
memory
->
create_kokkos
(
k_vatom
,
vatom
,
maxvatom
,
6
,
"improper:vatom"
);
d_vatom
=
k_vatom
.
d_view
;
}
atomKK
->
sync
(
execution_space
,
datamask_read
);
k_k
.
template
sync
<
DeviceType
>
();
k_chi
.
template
sync
<
DeviceType
>
();
if
(
eflag
||
vflag
)
atomKK
->
modified
(
execution_space
,
datamask_modify
);
else
atomKK
->
modified
(
execution_space
,
F_MASK
);
x
=
atomKK
->
k_x
.
view
<
DeviceType
>
();
f
=
atomKK
->
k_f
.
view
<
DeviceType
>
();
neighborKK
->
k_improperlist
.
template
sync
<
DeviceType
>
();
improperlist
=
neighborKK
->
k_improperlist
.
view
<
DeviceType
>
();
int
nimproperlist
=
neighborKK
->
nimproperlist
;
nlocal
=
atom
->
nlocal
;
newton_bond
=
force
->
newton_bond
;
h_warning_flag
()
=
0
;
k_warning_flag
.
template
modify
<
LMPHostType
>
();
k_warning_flag
.
template
sync
<
DeviceType
>
();
copymode
=
1
;
// loop over neighbors of my atoms
EV_FLOAT
ev
;
if
(
evflag
)
{
if
(
newton_bond
)
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagImproperHarmonicCompute
<
1
,
1
>
>
(
0
,
nimproperlist
),
*
this
,
ev
);
}
else
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagImproperHarmonicCompute
<
0
,
1
>
>
(
0
,
nimproperlist
),
*
this
,
ev
);
}
}
else
{
if
(
newton_bond
)
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagImproperHarmonicCompute
<
1
,
0
>
>
(
0
,
nimproperlist
),
*
this
);
}
else
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagImproperHarmonicCompute
<
0
,
0
>
>
(
0
,
nimproperlist
),
*
this
);
}
}
DeviceType
::
fence
();
// error check
k_warning_flag
.
template
modify
<
DeviceType
>
();
k_warning_flag
.
template
sync
<
LMPHostType
>
();
if
(
h_warning_flag
())
error
->
warning
(
FLERR
,
"Dihedral problem"
,
0
);
if
(
eflag_global
)
energy
+=
ev
.
evdwl
;
if
(
vflag_global
)
{
virial
[
0
]
+=
ev
.
v
[
0
];
virial
[
1
]
+=
ev
.
v
[
1
];
virial
[
2
]
+=
ev
.
v
[
2
];
virial
[
3
]
+=
ev
.
v
[
3
];
virial
[
4
]
+=
ev
.
v
[
4
];
virial
[
5
]
+=
ev
.
v
[
5
];
}
if
(
eflag_atom
)
{
k_eatom
.
template
modify
<
DeviceType
>
();
k_eatom
.
template
sync
<
LMPHostType
>
();
}
if
(
vflag_atom
)
{
k_vatom
.
template
modify
<
DeviceType
>
();
k_vatom
.
template
sync
<
LMPHostType
>
();
}
copymode
=
0
;
}
template
<
class
DeviceType
>
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
ImproperHarmonicKokkos
<
DeviceType
>::
operator
()(
TagImproperHarmonicCompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
n
,
EV_FLOAT
&
ev
)
const
{
// The f array is atomic
Kokkos
::
View
<
F_FLOAT
*
[
3
],
typename
DAT
::
t_f_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
|
Kokkos
::
Unmanaged
>
>
a_f
=
f
;
const
int
i1
=
improperlist
(
n
,
0
);
const
int
i2
=
improperlist
(
n
,
1
);
const
int
i3
=
improperlist
(
n
,
2
);
const
int
i4
=
improperlist
(
n
,
3
);
const
int
type
=
improperlist
(
n
,
4
);
// geometry of 4-body
const
F_FLOAT
vb1x
=
x
(
i1
,
0
)
-
x
(
i2
,
0
);
const
F_FLOAT
vb1y
=
x
(
i1
,
1
)
-
x
(
i2
,
1
);
const
F_FLOAT
vb1z
=
x
(
i1
,
2
)
-
x
(
i2
,
2
);
const
F_FLOAT
vb2x
=
x
(
i3
,
0
)
-
x
(
i2
,
0
);
const
F_FLOAT
vb2y
=
x
(
i3
,
1
)
-
x
(
i2
,
1
);
const
F_FLOAT
vb2z
=
x
(
i3
,
2
)
-
x
(
i2
,
2
);
const
F_FLOAT
vb3x
=
x
(
i4
,
0
)
-
x
(
i3
,
0
);
const
F_FLOAT
vb3y
=
x
(
i4
,
1
)
-
x
(
i3
,
1
);
const
F_FLOAT
vb3z
=
x
(
i4
,
2
)
-
x
(
i3
,
2
);
const
F_FLOAT
ss1
=
1.0
/
(
vb1x
*
vb1x
+
vb1y
*
vb1y
+
vb1z
*
vb1z
);
const
F_FLOAT
ss2
=
1.0
/
(
vb2x
*
vb2x
+
vb2y
*
vb2y
+
vb2z
*
vb2z
);
const
F_FLOAT
ss3
=
1.0
/
(
vb3x
*
vb3x
+
vb3y
*
vb3y
+
vb3z
*
vb3z
);
const
F_FLOAT
r1
=
sqrt
(
ss1
);
const
F_FLOAT
r2
=
sqrt
(
ss2
);
const
F_FLOAT
r3
=
sqrt
(
ss3
);
// sin and cos of improper
const
F_FLOAT
c0
=
(
vb1x
*
vb3x
+
vb1y
*
vb3y
+
vb1z
*
vb3z
)
*
r1
*
r3
;
const
F_FLOAT
c1
=
(
vb1x
*
vb2x
+
vb1y
*
vb2y
+
vb1z
*
vb2z
)
*
r1
*
r2
;
const
F_FLOAT
c2
=
-
(
vb3x
*
vb2x
+
vb3y
*
vb2y
+
vb3z
*
vb2z
)
*
r3
*
r2
;
F_FLOAT
s1
=
1.0
-
c1
*
c1
;
if
(
s1
<
SMALL
)
s1
=
SMALL
;
s1
=
1.0
/
s1
;
F_FLOAT
s2
=
1.0
-
c2
*
c2
;
if
(
s2
<
SMALL
)
s2
=
SMALL
;
s2
=
1.0
/
s2
;
F_FLOAT
s12
=
sqrt
(
s1
*
s2
);
F_FLOAT
c
=
(
c1
*
c2
+
c0
)
*
s12
;
// error check
if
((
c
>
1.0
+
TOLERANCE
||
c
<
(
-
1.0
-
TOLERANCE
))
&&
!
d_warning_flag
())
Kokkos
::
atomic_fetch_add
(
&
d_warning_flag
(),
1
);
if
(
c
>
1.0
)
c
=
1.0
;
if
(
c
<
-
1.0
)
c
=
-
1.0
;
F_FLOAT
s
=
sqrt
(
1.0
-
c
*
c
);
if
(
s
<
SMALL
)
s
=
SMALL
;
// force & energy
const
F_FLOAT
domega
=
acos
(
c
)
-
d_chi
[
type
];
F_FLOAT
a
=
d_k
[
type
]
*
domega
;
F_FLOAT
eimproper
=
0.0
;
if
(
eflag
)
eimproper
=
a
*
domega
;
a
=
-
a
*
2.0
/
s
;
c
=
c
*
a
;
s12
=
s12
*
a
;
const
F_FLOAT
a11
=
c
*
ss1
*
s1
;
const
F_FLOAT
a22
=
-
ss2
*
(
2.0
*
c0
*
s12
-
c
*
(
s1
+
s2
));
const
F_FLOAT
a33
=
c
*
ss3
*
s2
;
const
F_FLOAT
a12
=
-
r1
*
r2
*
(
c1
*
c
*
s1
+
c2
*
s12
);
const
F_FLOAT
a13
=
-
r1
*
r3
*
s12
;
const
F_FLOAT
a23
=
r2
*
r3
*
(
c2
*
c
*
s2
+
c1
*
s12
);
const
F_FLOAT
sx2
=
a22
*
vb2x
+
a23
*
vb3x
+
a12
*
vb1x
;
const
F_FLOAT
sy2
=
a22
*
vb2y
+
a23
*
vb3y
+
a12
*
vb1y
;
const
F_FLOAT
sz2
=
a22
*
vb2z
+
a23
*
vb3z
+
a12
*
vb1z
;
F_FLOAT
f1
[
3
],
f2
[
3
],
f3
[
3
],
f4
[
3
];
f1
[
0
]
=
a12
*
vb2x
+
a13
*
vb3x
+
a11
*
vb1x
;
f1
[
1
]
=
a12
*
vb2y
+
a13
*
vb3y
+
a11
*
vb1y
;
f1
[
2
]
=
a12
*
vb2z
+
a13
*
vb3z
+
a11
*
vb1z
;
f2
[
0
]
=
-
sx2
-
f1
[
0
];
f2
[
1
]
=
-
sy2
-
f1
[
1
];
f2
[
2
]
=
-
sz2
-
f1
[
2
];
f4
[
0
]
=
a23
*
vb2x
+
a33
*
vb3x
+
a13
*
vb1x
;
f4
[
1
]
=
a23
*
vb2y
+
a33
*
vb3y
+
a13
*
vb1y
;
f4
[
2
]
=
a23
*
vb2z
+
a33
*
vb3z
+
a13
*
vb1z
;
f3
[
0
]
=
sx2
-
f4
[
0
];
f3
[
1
]
=
sy2
-
f4
[
1
];
f3
[
2
]
=
sz2
-
f4
[
2
];
// apply force to each of 4 atoms
if
(
NEWTON_BOND
||
i1
<
nlocal
)
{
a_f
(
i1
,
0
)
+=
f1
[
0
];
a_f
(
i1
,
1
)
+=
f1
[
1
];
a_f
(
i1
,
2
)
+=
f1
[
2
];
}
if
(
NEWTON_BOND
||
i2
<
nlocal
)
{
a_f
(
i2
,
0
)
+=
f2
[
0
];
a_f
(
i2
,
1
)
+=
f2
[
1
];
a_f
(
i2
,
2
)
+=
f2
[
2
];
}
if
(
NEWTON_BOND
||
i3
<
nlocal
)
{
a_f
(
i3
,
0
)
+=
f3
[
0
];
a_f
(
i3
,
1
)
+=
f3
[
1
];
a_f
(
i3
,
2
)
+=
f3
[
2
];
}
if
(
NEWTON_BOND
||
i4
<
nlocal
)
{
a_f
(
i4
,
0
)
+=
f4
[
0
];
a_f
(
i4
,
1
)
+=
f4
[
1
];
a_f
(
i4
,
2
)
+=
f4
[
2
];
}
if
(
EVFLAG
)
ev_tally
(
ev
,
i1
,
i2
,
i3
,
i4
,
eimproper
,
f1
,
f3
,
f4
,
vb1x
,
vb1y
,
vb1z
,
vb2x
,
vb2y
,
vb2z
,
vb3x
,
vb3y
,
vb3z
);
}
template
<
class
DeviceType
>
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
ImproperHarmonicKokkos
<
DeviceType
>::
operator
()(
TagImproperHarmonicCompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
n
)
const
{
EV_FLOAT
ev
;
this
->
template
operator
()
<
NEWTON_BOND
,
EVFLAG
>
(
TagImproperHarmonicCompute
<
NEWTON_BOND
,
EVFLAG
>
(),
n
,
ev
);
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
ImproperHarmonicKokkos
<
DeviceType
>::
allocate
()
{
ImproperHarmonic
::
allocate
();
int
n
=
atom
->
nimpropertypes
;
k_k
=
DAT
::
tdual_ffloat_1d
(
"ImproperHarmonic::k"
,
n
+
1
);
k_chi
=
DAT
::
tdual_ffloat_1d
(
"ImproperHarmonic::chi"
,
n
+
1
);
d_k
=
k_k
.
d_view
;
d_chi
=
k_chi
.
d_view
;
}
/* ----------------------------------------------------------------------
set coeffs for one type
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
ImproperHarmonicKokkos
<
DeviceType
>::
coeff
(
int
narg
,
char
**
arg
)
{
ImproperHarmonic
::
coeff
(
narg
,
arg
);
int
n
=
atom
->
nimpropertypes
;
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
{
k_k
.
h_view
[
i
]
=
k
[
i
];
k_chi
.
h_view
[
i
]
=
chi
[
i
];
}
k_k
.
template
modify
<
LMPHostType
>
();
k_chi
.
template
modify
<
LMPHostType
>
();
}
/* ----------------------------------------------------------------------
tally energy and virial into global and per-atom accumulators
virial = r1F1 + r2F2 + r3F3 + r4F4 = (r1-r2) F1 + (r3-r2) F3 + (r4-r2) F4
= (r1-r2) F1 + (r3-r2) F3 + (r4-r3 + r3-r2) F4
= vb1*f1 + vb2*f3 + (vb3+vb2)*f4
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void
ImproperHarmonicKokkos
<
DeviceType
>::
ev_tally
(
EV_FLOAT
&
ev
,
const
int
i1
,
const
int
i2
,
const
int
i3
,
const
int
i4
,
F_FLOAT
&
eimproper
,
F_FLOAT
*
f1
,
F_FLOAT
*
f3
,
F_FLOAT
*
f4
,
const
F_FLOAT
&
vb1x
,
const
F_FLOAT
&
vb1y
,
const
F_FLOAT
&
vb1z
,
const
F_FLOAT
&
vb2x
,
const
F_FLOAT
&
vb2y
,
const
F_FLOAT
&
vb2z
,
const
F_FLOAT
&
vb3x
,
const
F_FLOAT
&
vb3y
,
const
F_FLOAT
&
vb3z
)
const
{
E_FLOAT
eimproperquarter
;
F_FLOAT
v
[
6
];
// The eatom and vatom arrays are atomic
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
|
Kokkos
::
Unmanaged
>
>
v_eatom
=
k_eatom
.
view
<
DeviceType
>
();
Kokkos
::
View
<
F_FLOAT
*
[
6
],
typename
DAT
::
t_virial_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
|
Kokkos
::
Unmanaged
>
>
v_vatom
=
k_vatom
.
view
<
DeviceType
>
();
if
(
eflag_either
)
{
if
(
eflag_global
)
{
if
(
newton_bond
)
ev
.
evdwl
+=
eimproper
;
else
{
eimproperquarter
=
0.25
*
eimproper
;
if
(
i1
<
nlocal
)
ev
.
evdwl
+=
eimproperquarter
;
if
(
i2
<
nlocal
)
ev
.
evdwl
+=
eimproperquarter
;
if
(
i3
<
nlocal
)
ev
.
evdwl
+=
eimproperquarter
;
if
(
i4
<
nlocal
)
ev
.
evdwl
+=
eimproperquarter
;
}
}
if
(
eflag_atom
)
{
eimproperquarter
=
0.25
*
eimproper
;
if
(
newton_bond
||
i1
<
nlocal
)
v_eatom
[
i1
]
+=
eimproperquarter
;
if
(
newton_bond
||
i2
<
nlocal
)
v_eatom
[
i2
]
+=
eimproperquarter
;
if
(
newton_bond
||
i3
<
nlocal
)
v_eatom
[
i3
]
+=
eimproperquarter
;
if
(
newton_bond
||
i4
<
nlocal
)
v_eatom
[
i4
]
+=
eimproperquarter
;
}
}
if
(
vflag_either
)
{
v
[
0
]
=
vb1x
*
f1
[
0
]
+
vb2x
*
f3
[
0
]
+
(
vb3x
+
vb2x
)
*
f4
[
0
];
v
[
1
]
=
vb1y
*
f1
[
1
]
+
vb2y
*
f3
[
1
]
+
(
vb3y
+
vb2y
)
*
f4
[
1
];
v
[
2
]
=
vb1z
*
f1
[
2
]
+
vb2z
*
f3
[
2
]
+
(
vb3z
+
vb2z
)
*
f4
[
2
];
v
[
3
]
=
vb1x
*
f1
[
1
]
+
vb2x
*
f3
[
1
]
+
(
vb3x
+
vb2x
)
*
f4
[
1
];
v
[
4
]
=
vb1x
*
f1
[
2
]
+
vb2x
*
f3
[
2
]
+
(
vb3x
+
vb2x
)
*
f4
[
2
];
v
[
5
]
=
vb1y
*
f1
[
2
]
+
vb2y
*
f3
[
2
]
+
(
vb3y
+
vb2y
)
*
f4
[
2
];
if
(
vflag_global
)
{
if
(
newton_bond
)
{
ev
.
v
[
0
]
+=
v
[
0
];
ev
.
v
[
1
]
+=
v
[
1
];
ev
.
v
[
2
]
+=
v
[
2
];
ev
.
v
[
3
]
+=
v
[
3
];
ev
.
v
[
4
]
+=
v
[
4
];
ev
.
v
[
5
]
+=
v
[
5
];
}
else
{
if
(
i1
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.25
*
v
[
0
];
ev
.
v
[
1
]
+=
0.25
*
v
[
1
];
ev
.
v
[
2
]
+=
0.25
*
v
[
2
];
ev
.
v
[
3
]
+=
0.25
*
v
[
3
];
ev
.
v
[
4
]
+=
0.25
*
v
[
4
];
ev
.
v
[
5
]
+=
0.25
*
v
[
5
];
}
if
(
i2
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.25
*
v
[
0
];
ev
.
v
[
1
]
+=
0.25
*
v
[
1
];
ev
.
v
[
2
]
+=
0.25
*
v
[
2
];
ev
.
v
[
3
]
+=
0.25
*
v
[
3
];
ev
.
v
[
4
]
+=
0.25
*
v
[
4
];
ev
.
v
[
5
]
+=
0.25
*
v
[
5
];
}
if
(
i3
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.25
*
v
[
0
];
ev
.
v
[
1
]
+=
0.25
*
v
[
1
];
ev
.
v
[
2
]
+=
0.25
*
v
[
2
];
ev
.
v
[
3
]
+=
0.25
*
v
[
3
];
ev
.
v
[
4
]
+=
0.25
*
v
[
4
];
ev
.
v
[
5
]
+=
0.25
*
v
[
5
];
}
if
(
i4
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.25
*
v
[
0
];
ev
.
v
[
1
]
+=
0.25
*
v
[
1
];
ev
.
v
[
2
]
+=
0.25
*
v
[
2
];
ev
.
v
[
3
]
+=
0.25
*
v
[
3
];
ev
.
v
[
4
]
+=
0.25
*
v
[
4
];
ev
.
v
[
5
]
+=
0.25
*
v
[
5
];
}
}
}
if
(
vflag_atom
)
{
if
(
newton_bond
||
i1
<
nlocal
)
{
v_vatom
(
i1
,
0
)
+=
0.25
*
v
[
0
];
v_vatom
(
i1
,
1
)
+=
0.25
*
v
[
1
];
v_vatom
(
i1
,
2
)
+=
0.25
*
v
[
2
];
v_vatom
(
i1
,
3
)
+=
0.25
*
v
[
3
];
v_vatom
(
i1
,
4
)
+=
0.25
*
v
[
4
];
v_vatom
(
i1
,
5
)
+=
0.25
*
v
[
5
];
}
if
(
newton_bond
||
i2
<
nlocal
)
{
v_vatom
(
i2
,
0
)
+=
0.25
*
v
[
0
];
v_vatom
(
i2
,
1
)
+=
0.25
*
v
[
1
];
v_vatom
(
i2
,
2
)
+=
0.25
*
v
[
2
];
v_vatom
(
i2
,
3
)
+=
0.25
*
v
[
3
];
v_vatom
(
i2
,
4
)
+=
0.25
*
v
[
4
];
v_vatom
(
i2
,
5
)
+=
0.25
*
v
[
5
];
}
if
(
newton_bond
||
i3
<
nlocal
)
{
v_vatom
(
i3
,
0
)
+=
0.25
*
v
[
0
];
v_vatom
(
i3
,
1
)
+=
0.25
*
v
[
1
];
v_vatom
(
i3
,
2
)
+=
0.25
*
v
[
2
];
v_vatom
(
i3
,
3
)
+=
0.25
*
v
[
3
];
v_vatom
(
i3
,
4
)
+=
0.25
*
v
[
4
];
v_vatom
(
i3
,
5
)
+=
0.25
*
v
[
5
];
}
if
(
newton_bond
||
i4
<
nlocal
)
{
v_vatom
(
i4
,
0
)
+=
0.25
*
v
[
0
];
v_vatom
(
i4
,
1
)
+=
0.25
*
v
[
1
];
v_vatom
(
i4
,
2
)
+=
0.25
*
v
[
2
];
v_vatom
(
i4
,
3
)
+=
0.25
*
v
[
3
];
v_vatom
(
i4
,
4
)
+=
0.25
*
v
[
4
];
v_vatom
(
i4
,
5
)
+=
0.25
*
v
[
5
];
}
}
}
}
/* ---------------------------------------------------------------------- */
namespace
LAMMPS_NS
{
template
class
ImproperHarmonicKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
ImproperHarmonicKokkos
<
LMPHostType
>
;
#endif
}
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