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pair_dpd_fdt_energy_kokkos.cpp
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rLAMMPS lammps
pair_dpd_fdt_energy_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 (Sandia)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "atom_kokkos.h"
#include "atom_vec.h"
#include "comm.h"
#include "update.h"
#include "fix.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "random_mars.h"
#include "memory.h"
#include "modify.h"
#include "pair_dpd_fdt_energy_kokkos.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
#define EPSILON 1.0e-10
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairDPDfdtEnergyKokkos
<
DeviceType
>::
PairDPDfdtEnergyKokkos
(
LAMMPS
*
lmp
)
:
PairDPDfdtEnergy
(
lmp
),
rand_pool
(
seed
+
comm
->
me
/** , lmp/**/
)
{
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
EMPTY_MASK
;
datamask_modify
=
EMPTY_MASK
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairDPDfdtEnergyKokkos
<
DeviceType
>::~
PairDPDfdtEnergyKokkos
()
{
if
(
copymode
)
return
;
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
if
(
allocated
)
{
memory
->
destroy_kokkos
(
k_duCond
,
duCond
);
memory
->
destroy_kokkos
(
k_duMech
,
duMech
);
}
memory
->
destroy_kokkos
(
k_cutsq
,
cutsq
);
/** rand_pool.destroy();/**/
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
init_style
()
{
PairDPDfdtEnergy
::
init_style
();
// irequest = neigh request made by parent class
neighflag
=
lmp
->
kokkos
->
neighflag
;
int
irequest
=
neighbor
->
nrequest
-
1
;
neighbor
->
requests
[
irequest
]
->
kokkos_host
=
Kokkos
::
Impl
::
is_same
<
DeviceType
,
LMPHostType
>::
value
&&
!
Kokkos
::
Impl
::
is_same
<
DeviceType
,
LMPDeviceType
>::
value
;
neighbor
->
requests
[
irequest
]
->
kokkos_device
=
Kokkos
::
Impl
::
is_same
<
DeviceType
,
LMPDeviceType
>::
value
;
if
(
neighflag
==
FULL
)
{
neighbor
->
requests
[
irequest
]
->
full
=
1
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
}
else
if
(
neighflag
==
HALF
||
neighflag
==
HALFTHREAD
)
{
neighbor
->
requests
[
irequest
]
->
full
=
0
;
neighbor
->
requests
[
irequest
]
->
half
=
1
;
}
else
{
error
->
all
(
FLERR
,
"Cannot use chosen neighbor list style with reax/c/kk"
);
}
/** rand_pool.init(random,seed);/**/
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
compute
(
int
eflag_in
,
int
vflag_in
)
{
copymode
=
1
;
eflag
=
eflag_in
;
vflag
=
vflag_in
;
if
(
neighflag
==
FULL
)
no_virial_fdotr_compute
=
1
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
vflag_fdotr
=
0
;
// reallocate per-atom arrays if necessary
if
(
eflag_atom
)
{
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
create_kokkos
(
k_eatom
,
eatom
,
maxeatom
,
"pair:eatom"
);
d_eatom
=
k_eatom
.
d_view
;
}
if
(
vflag_atom
)
{
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
memory
->
create_kokkos
(
k_vatom
,
vatom
,
maxvatom
,
6
,
"pair:vatom"
);
d_vatom
=
k_vatom
.
d_view
;
}
x
=
atomKK
->
k_x
.
view
<
DeviceType
>
();
v
=
atomKK
->
k_v
.
view
<
DeviceType
>
();
f
=
atomKK
->
k_f
.
view
<
DeviceType
>
();
type
=
atomKK
->
k_type
.
view
<
DeviceType
>
();
mass
=
atomKK
->
k_mass
.
view
<
DeviceType
>
();
rmass
=
atomKK
->
rmass
;
dpdTheta
=
atomKK
->
k_dpdTheta
.
view
<
DeviceType
>
();
k_cutsq
.
template
sync
<
DeviceType
>
();
k_params
.
template
sync
<
DeviceType
>
();
atomKK
->
sync
(
execution_space
,
X_MASK
|
F_MASK
|
TYPE_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
);
if
(
evflag
)
atomKK
->
modified
(
execution_space
,
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
);
else
atomKK
->
modified
(
execution_space
,
F_MASK
);
special_lj
[
0
]
=
force
->
special_lj
[
0
];
special_lj
[
1
]
=
force
->
special_lj
[
1
];
special_lj
[
2
]
=
force
->
special_lj
[
2
];
special_lj
[
3
]
=
force
->
special_lj
[
3
];
nlocal
=
atom
->
nlocal
;
int
nghost
=
atom
->
nghost
;
int
newton_pair
=
force
->
newton_pair
;
dtinvsqrt
=
1.0
/
sqrt
(
update
->
dt
);
int
inum
=
list
->
inum
;
NeighListKokkos
<
DeviceType
>*
k_list
=
static_cast
<
NeighListKokkos
<
DeviceType
>*>
(
list
);
d_numneigh
=
k_list
->
d_numneigh
;
d_neighbors
=
k_list
->
d_neighbors
;
d_ilist
=
k_list
->
d_ilist
;
boltz
=
force
->
boltz
;
ftm2v
=
force
->
ftm2v
;
int
STACKPARAMS
=
0
;
// optimize
// loop over neighbors of my atoms
EV_FLOAT
ev
;
if
(
splitFDT_flag
)
{
if
(
neighflag
==
HALF
)
{
if
(
newton_pair
)
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALF
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALF
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALF
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALF
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
else
if
(
neighflag
==
HALFTHREAD
)
{
if
(
newton_pair
)
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALFTHREAD
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALFTHREAD
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALFTHREAD
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeSplit
<
HALFTHREAD
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
}
else
{
// Allocate memory for duCond and duMech
if
(
allocated
)
{
memory
->
destroy_kokkos
(
k_duCond
,
duCond
);
memory
->
destroy_kokkos
(
k_duMech
,
duMech
);
}
memory
->
create_kokkos
(
k_duCond
,
duCond
,
nlocal
+
nghost
,
"pair:duCond"
);
memory
->
create_kokkos
(
k_duMech
,
duMech
,
nlocal
+
nghost
,
"pair:duMech"
);
d_duCond
=
k_duCond
.
view
<
DeviceType
>
();
d_duMech
=
k_duMech
.
view
<
DeviceType
>
();
h_duCond
=
k_duCond
.
h_view
;
h_duMech
=
k_duMech
.
h_view
;
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyZero
>
(
0
,
nlocal
+
nghost
),
*
this
);
atomKK
->
sync
(
execution_space
,
V_MASK
|
DPDTHETA_MASK
|
RMASS_MASK
);
atomKK
->
k_mass
.
sync
<
DeviceType
>
();
// loop over neighbors of my atoms
if
(
neighflag
==
HALF
)
{
if
(
newton_pair
)
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALF
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALF
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALF
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALF
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
else
if
(
neighflag
==
HALFTHREAD
)
{
if
(
newton_pair
)
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALFTHREAD
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALFTHREAD
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
if
(
evflag
)
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALFTHREAD
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
else
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairDPDfdtEnergyComputeNoSplit
<
HALFTHREAD
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
// Communicate the ghost delta energies to the locally owned atoms
// this memory transfer can be removed when fix_dpd_fdt_energy_kokkos is added
k_duCond
.
template
modify
<
DeviceType
>
();
k_duCond
.
template
sync
<
LMPHostType
>
();
k_duMech
.
template
modify
<
DeviceType
>
();
k_duMech
.
template
sync
<
LMPHostType
>
();
comm
->
reverse_comm_pair
(
this
);
}
if
(
eflag_global
)
eng_vdwl
+=
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
(
vflag_fdotr
)
pair_virial_fdotr_compute
(
this
);
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
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
operator
()(
TagPairDPDfdtEnergyZero
,
const
int
&
ii
)
const
{
d_duCond
[
ii
]
=
0.0
;
d_duMech
[
ii
]
=
0.0
;
}
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
operator
()(
TagPairDPDfdtEnergyComputeSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
ii
,
EV_FLOAT
&
ev
)
const
{
// The f array is atomic for Half/Thread neighbor style
Kokkos
::
View
<
F_FLOAT
*
[
3
],
typename
DAT
::
t_f_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
a_f
=
f
;
int
i
,
j
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
fpair
;
double
vxtmp
,
vytmp
,
vztmp
,
delvx
,
delvy
,
delvz
;
double
rsq
,
r
,
rinv
,
wd
,
wr
,
factor_dpd
,
uTmp
;
double
dot
,
randnum
;
double
kappa_ij
,
alpha_ij
,
theta_ij
,
gamma_ij
;
double
mass_i
,
mass_j
;
double
massinv_i
,
massinv_j
;
double
randPair
,
mu_ij
;
i
=
d_ilist
[
ii
];
xtmp
=
x
(
i
,
0
);
ytmp
=
x
(
i
,
1
);
ztmp
=
x
(
i
,
2
);
itype
=
type
[
i
];
jnum
=
d_numneigh
[
i
];
double
fx_i
=
0.0
;
double
fy_i
=
0.0
;
double
fz_i
=
0.0
;
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
d_neighbors
(
i
,
jj
);
factor_dpd
=
special_lj
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
(
j
,
0
);
dely
=
ytmp
-
x
(
j
,
1
);
delz
=
ztmp
-
x
(
j
,
2
);
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
double
cutsq_ij
=
STACKPARAMS
?
m_cutsq
[
itype
][
jtype
]
:
d_cutsq
(
itype
,
jtype
);
if
(
rsq
<
cutsq_ij
)
{
r
=
sqrt
(
rsq
);
if
(
r
<
EPSILON
)
continue
;
// r can be 0.0 in DPD systems
rinv
=
1.0
/
r
;
double
cut_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
cut:
params
(
itype
,
jtype
).
cut
;
wr
=
1.0
-
r
/
cut_ij
;
wd
=
wr
*
wr
;
// conservative force = a0 * wr
double
a0_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
a0:
params
(
itype
,
jtype
).
a0
;
fpair
=
a0_ij
*
wr
;
fpair
*=
factor_dpd
*
rinv
;
fx_i
+=
delx
*
fpair
;
fy_i
+=
dely
*
fpair
;
fz_i
+=
delz
*
fpair
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
a_f
(
j
,
0
)
-=
delx
*
fpair
;
a_f
(
j
,
1
)
-=
dely
*
fpair
;
a_f
(
j
,
2
)
-=
delz
*
fpair
;
}
if
(
eflag
)
{
// unshifted eng of conservative term:
// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype));
// eng shifted to 0.0 at cutoff
evdwl
=
0.5
*
a0_ij
*
cut_ij
*
wd
;
evdwl
*=
factor_dpd
;
if
(
EVFLAG
)
ev
.
evdwl
+=
((
NEWTON_PAIR
||
(
j
<
nlocal
))
?
1.0
:
0.5
)
*
evdwl
;
}
if
(
EVFLAG
)
this
->
template
ev_tally
<
NEIGHFLAG
,
NEWTON_PAIR
>
(
ev
,
i
,
j
,
evdwl
,
fpair
,
delx
,
dely
,
delz
);
}
}
a_f
(
i
,
0
)
+=
fx_i
;
a_f
(
i
,
1
)
+=
fy_i
;
a_f
(
i
,
2
)
+=
fz_i
;
}
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
operator
()(
TagPairDPDfdtEnergyComputeSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
ii
)
const
{
EV_FLOAT
ev
;
this
->
template
operator
()
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(
TagPairDPDfdtEnergyComputeSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(),
ii
,
ev
);
}
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
operator
()(
TagPairDPDfdtEnergyComputeNoSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
ii
,
EV_FLOAT
&
ev
)
const
{
// These array are atomic for Half/Thread neighbor style
Kokkos
::
View
<
F_FLOAT
*
[
3
],
typename
DAT
::
t_f_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
a_f
=
f
;
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
a_duCond
=
d_duCond
;
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
a_duMech
=
d_duMech
;
int
i
,
j
,
jj
,
inum
,
jnum
,
itype
,
jtype
;
double
xtmp
,
ytmp
,
ztmp
,
delx
,
dely
,
delz
,
evdwl
,
fpair
;
double
vxtmp
,
vytmp
,
vztmp
,
delvx
,
delvy
,
delvz
;
double
rsq
,
r
,
rinv
,
wd
,
wr
,
factor_dpd
,
uTmp
;
double
dot
,
randnum
;
double
kappa_ij
,
alpha_ij
,
theta_ij
,
gamma_ij
;
double
mass_i
,
mass_j
;
double
massinv_i
,
massinv_j
;
double
randPair
,
mu_ij
;
rand_type
rand_gen
=
rand_pool
.
get_state
();
i
=
d_ilist
[
ii
];
xtmp
=
x
(
i
,
0
);
ytmp
=
x
(
i
,
1
);
ztmp
=
x
(
i
,
2
);
vxtmp
=
v
(
i
,
0
);
vytmp
=
v
(
i
,
1
);
vztmp
=
v
(
i
,
2
);
itype
=
type
[
i
];
jnum
=
d_numneigh
[
i
];
double
fx_i
=
0.0
;
double
fy_i
=
0.0
;
double
fz_i
=
0.0
;
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
j
=
d_neighbors
(
i
,
jj
);
factor_dpd
=
special_lj
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
delx
=
xtmp
-
x
(
j
,
0
);
dely
=
ytmp
-
x
(
j
,
1
);
delz
=
ztmp
-
x
(
j
,
2
);
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
jtype
=
type
[
j
];
double
cutsq_ij
=
STACKPARAMS
?
m_cutsq
[
itype
][
jtype
]
:
d_cutsq
(
itype
,
jtype
);
if
(
rsq
<
cutsq_ij
)
{
r
=
sqrt
(
rsq
);
if
(
r
<
EPSILON
)
continue
;
// r can be 0.0 in DPD systems
rinv
=
1.0
/
r
;
double
cut_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
cut:
params
(
itype
,
jtype
).
cut
;
wr
=
1.0
-
r
/
cut_ij
;
wd
=
wr
*
wr
;
delvx
=
vxtmp
-
v
(
j
,
0
);
delvy
=
vytmp
-
v
(
j
,
1
);
delvz
=
vztmp
-
v
(
j
,
2
);
dot
=
delx
*
delvx
+
dely
*
delvy
+
delz
*
delvz
;
randnum
=
rand_gen
.
normal
();
// Compute the current temperature
theta_ij
=
0.5
*
(
1.0
/
dpdTheta
[
i
]
+
1.0
/
dpdTheta
[
j
]);
theta_ij
=
1.0
/
theta_ij
;
double
sigma_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
sigma:
params
(
itype
,
jtype
).
sigma
;
gamma_ij
=
sigma_ij
*
sigma_ij
/
(
2.0
*
boltz
*
theta_ij
);
// conservative force = a0 * wr
// drag force = -gamma * wr^2 * (delx dot delv) / r
// random force = sigma * wr * rnd * dtinvsqrt;
double
a0_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
a0:
params
(
itype
,
jtype
).
a0
;
fpair
=
a0_ij
*
wr
;
fpair
-=
gamma_ij
*
wd
*
dot
*
rinv
;
fpair
+=
sigma_ij
*
wr
*
randnum
*
dtinvsqrt
;
fpair
*=
factor_dpd
*
rinv
;
fx_i
+=
delx
*
fpair
;
fy_i
+=
dely
*
fpair
;
fz_i
+=
delz
*
fpair
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
a_f
(
j
,
0
)
-=
delx
*
fpair
;
a_f
(
j
,
1
)
-=
dely
*
fpair
;
a_f
(
j
,
2
)
-=
delz
*
fpair
;
}
if
(
rmass
)
{
mass_i
=
rmass
[
i
];
mass_j
=
rmass
[
j
];
}
else
{
mass_i
=
mass
[
itype
];
mass_j
=
mass
[
jtype
];
}
massinv_i
=
1.0
/
mass_i
;
massinv_j
=
1.0
/
mass_j
;
// Compute the mechanical and conductive energy, uMech and uCond
mu_ij
=
massinv_i
+
massinv_j
;
mu_ij
*=
ftm2v
;
uTmp
=
gamma_ij
*
wd
*
rinv
*
rinv
*
dot
*
dot
-
0.5
*
sigma_ij
*
sigma_ij
*
mu_ij
*
wd
;
uTmp
-=
sigma_ij
*
wr
*
rinv
*
dot
*
randnum
*
dtinvsqrt
;
uTmp
*=
0.5
;
a_duMech
[
i
]
+=
uTmp
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
a_duMech
[
j
]
+=
uTmp
;
}
// Compute uCond
randnum
=
rand_gen
.
normal
();
kappa_ij
=
STACKPARAMS
?
m_params
[
itype
][
jtype
].
kappa:
params
(
itype
,
jtype
).
kappa
;
alpha_ij
=
sqrt
(
2.0
*
boltz
*
kappa_ij
);
randPair
=
alpha_ij
*
wr
*
randnum
*
dtinvsqrt
;
uTmp
=
kappa_ij
*
(
1.0
/
dpdTheta
[
i
]
-
1.0
/
dpdTheta
[
j
])
*
wd
;
uTmp
+=
randPair
;
a_duCond
[
i
]
+=
uTmp
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
a_duCond
[
j
]
-=
uTmp
;
}
if
(
eflag
)
{
// unshifted eng of conservative term:
// evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype));
// eng shifted to 0.0 at cutoff
evdwl
=
0.5
*
a0_ij
*
cut_ij
*
wd
;
evdwl
*=
factor_dpd
;
if
(
EVFLAG
)
ev
.
evdwl
+=
((
NEWTON_PAIR
||
(
j
<
nlocal
))
?
1.0
:
0.5
)
*
evdwl
;
}
if
(
EVFLAG
)
this
->
template
ev_tally
<
NEIGHFLAG
,
NEWTON_PAIR
>
(
ev
,
i
,
j
,
evdwl
,
fpair
,
delx
,
dely
,
delz
);
}
}
a_f
(
i
,
0
)
+=
fx_i
;
a_f
(
i
,
1
)
+=
fy_i
;
a_f
(
i
,
2
)
+=
fz_i
;
rand_pool
.
free_state
(
rand_gen
);
}
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
operator
()(
TagPairDPDfdtEnergyComputeNoSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
ii
)
const
{
EV_FLOAT
ev
;
this
->
template
operator
()
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(
TagPairDPDfdtEnergyComputeNoSplit
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(),
ii
,
ev
);
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
allocate
()
{
PairDPDfdtEnergy
::
allocate
();
int
n
=
atom
->
ntypes
;
int
nlocal
=
atom
->
nlocal
;
int
nghost
=
atom
->
nghost
;
memory
->
destroy
(
cutsq
);
memory
->
create_kokkos
(
k_cutsq
,
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
d_cutsq
=
k_cutsq
.
template
view
<
DeviceType
>
();
k_params
=
Kokkos
::
DualView
<
params_dpd
**
,
Kokkos
::
LayoutRight
,
DeviceType
>
(
"PairDPDfdtEnergy::params"
,
n
+
1
,
n
+
1
);
params
=
k_params
.
d_view
;
if
(
!
splitFDT_flag
)
{
memory
->
destroy
(
duCond
);
memory
->
destroy
(
duMech
);
memory
->
create_kokkos
(
k_duCond
,
duCond
,
nlocal
+
nghost
+
1
,
"pair:duCond"
);
memory
->
create_kokkos
(
k_duMech
,
duMech
,
nlocal
+
nghost
+
1
,
"pair:duMech"
);
d_duCond
=
k_duCond
.
view
<
DeviceType
>
();
d_duMech
=
k_duMech
.
view
<
DeviceType
>
();
h_duCond
=
k_duCond
.
h_view
;
h_duMech
=
k_duMech
.
h_view
;
}
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
double
PairDPDfdtEnergyKokkos
<
DeviceType
>::
init_one
(
int
i
,
int
j
)
{
double
cutone
=
PairDPDfdtEnergy
::
init_one
(
i
,
j
);
k_params
.
h_view
(
i
,
j
).
cut
=
cut
[
i
][
j
];
k_params
.
h_view
(
i
,
j
).
a0
=
a0
[
i
][
j
];
k_params
.
h_view
(
i
,
j
).
sigma
=
sigma
[
i
][
j
];
k_params
.
h_view
(
i
,
j
).
kappa
=
kappa
[
i
][
j
];
k_params
.
h_view
(
j
,
i
)
=
k_params
.
h_view
(
i
,
j
);
if
(
i
<
MAX_TYPES_STACKPARAMS
+
1
&&
j
<
MAX_TYPES_STACKPARAMS
+
1
)
{
m_params
[
i
][
j
]
=
m_params
[
j
][
i
]
=
k_params
.
h_view
(
i
,
j
);
m_cutsq
[
j
][
i
]
=
m_cutsq
[
i
][
j
]
=
cutone
*
cutone
;
}
k_cutsq
.
h_view
(
i
,
j
)
=
cutone
*
cutone
;
k_cutsq
.
h_view
(
j
,
i
)
=
k_cutsq
.
h_view
(
i
,
j
);
k_cutsq
.
template
modify
<
LMPHostType
>
();
k_params
.
template
modify
<
LMPHostType
>
();
return
cutone
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
void
PairDPDfdtEnergyKokkos
<
DeviceType
>::
ev_tally
(
EV_FLOAT
&
ev
,
const
int
&
i
,
const
int
&
j
,
const
F_FLOAT
&
epair
,
const
F_FLOAT
&
fpair
,
const
F_FLOAT
&
delx
,
const
F_FLOAT
&
dely
,
const
F_FLOAT
&
delz
)
const
{
const
int
EFLAG
=
eflag
;
const
int
VFLAG
=
vflag_either
;
// The eatom and vatom arrays are atomic for Half/Thread neighbor style
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
v_eatom
=
k_eatom
.
view
<
DeviceType
>
();
Kokkos
::
View
<
F_FLOAT
*
[
6
],
typename
DAT
::
t_virial_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
v_vatom
=
k_vatom
.
view
<
DeviceType
>
();
if
(
EFLAG
)
{
if
(
eflag_atom
)
{
const
E_FLOAT
epairhalf
=
0.5
*
epair
;
if
(
NEIGHFLAG
!=
FULL
)
{
if
(
NEWTON_PAIR
||
i
<
nlocal
)
v_eatom
[
i
]
+=
epairhalf
;
if
(
NEWTON_PAIR
||
j
<
nlocal
)
v_eatom
[
j
]
+=
epairhalf
;
}
else
{
v_eatom
[
i
]
+=
epairhalf
;
}
}
}
if
(
VFLAG
)
{
const
E_FLOAT
v0
=
delx
*
delx
*
fpair
;
const
E_FLOAT
v1
=
dely
*
dely
*
fpair
;
const
E_FLOAT
v2
=
delz
*
delz
*
fpair
;
const
E_FLOAT
v3
=
delx
*
dely
*
fpair
;
const
E_FLOAT
v4
=
delx
*
delz
*
fpair
;
const
E_FLOAT
v5
=
dely
*
delz
*
fpair
;
if
(
vflag_global
)
{
if
(
NEIGHFLAG
!=
FULL
)
{
if
(
NEWTON_PAIR
||
i
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.5
*
v0
;
ev
.
v
[
1
]
+=
0.5
*
v1
;
ev
.
v
[
2
]
+=
0.5
*
v2
;
ev
.
v
[
3
]
+=
0.5
*
v3
;
ev
.
v
[
4
]
+=
0.5
*
v4
;
ev
.
v
[
5
]
+=
0.5
*
v5
;
}
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
ev
.
v
[
0
]
+=
0.5
*
v0
;
ev
.
v
[
1
]
+=
0.5
*
v1
;
ev
.
v
[
2
]
+=
0.5
*
v2
;
ev
.
v
[
3
]
+=
0.5
*
v3
;
ev
.
v
[
4
]
+=
0.5
*
v4
;
ev
.
v
[
5
]
+=
0.5
*
v5
;
}
}
else
{
ev
.
v
[
0
]
+=
0.5
*
v0
;
ev
.
v
[
1
]
+=
0.5
*
v1
;
ev
.
v
[
2
]
+=
0.5
*
v2
;
ev
.
v
[
3
]
+=
0.5
*
v3
;
ev
.
v
[
4
]
+=
0.5
*
v4
;
ev
.
v
[
5
]
+=
0.5
*
v5
;
}
}
if
(
vflag_atom
)
{
if
(
NEIGHFLAG
!=
FULL
)
{
if
(
NEWTON_PAIR
||
i
<
nlocal
)
{
v_vatom
(
i
,
0
)
+=
0.5
*
v0
;
v_vatom
(
i
,
1
)
+=
0.5
*
v1
;
v_vatom
(
i
,
2
)
+=
0.5
*
v2
;
v_vatom
(
i
,
3
)
+=
0.5
*
v3
;
v_vatom
(
i
,
4
)
+=
0.5
*
v4
;
v_vatom
(
i
,
5
)
+=
0.5
*
v5
;
}
if
(
NEWTON_PAIR
||
j
<
nlocal
)
{
v_vatom
(
j
,
0
)
+=
0.5
*
v0
;
v_vatom
(
j
,
1
)
+=
0.5
*
v1
;
v_vatom
(
j
,
2
)
+=
0.5
*
v2
;
v_vatom
(
j
,
3
)
+=
0.5
*
v3
;
v_vatom
(
j
,
4
)
+=
0.5
*
v4
;
v_vatom
(
j
,
5
)
+=
0.5
*
v5
;
}
}
else
{
v_vatom
(
i
,
0
)
+=
0.5
*
v0
;
v_vatom
(
i
,
1
)
+=
0.5
*
v1
;
v_vatom
(
i
,
2
)
+=
0.5
*
v2
;
v_vatom
(
i
,
3
)
+=
0.5
*
v3
;
v_vatom
(
i
,
4
)
+=
0.5
*
v4
;
v_vatom
(
i
,
5
)
+=
0.5
*
v5
;
}
}
}
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
KOKKOS_INLINE_FUNCTION
int
PairDPDfdtEnergyKokkos
<
DeviceType
>::
sbmask
(
const
int
&
j
)
const
{
return
j
>>
SBBITS
&
3
;
}
namespace
LAMMPS_NS
{
template
class
PairDPDfdtEnergyKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
PairDPDfdtEnergyKokkos
<
LMPHostType
>
;
#endif
}
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