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pair_coul_dsf_kokkos.cpp
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rLAMMPS lammps
pair_coul_dsf_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 <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_coul_dsf_kokkos.h"
#include "kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
#include "memory.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairCoulDSFKokkos
<
DeviceType
>::
PairCoulDSFKokkos
(
LAMMPS
*
lmp
)
:
PairCoulDSF
(
lmp
)
{
respa_enable
=
0
;
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
X_MASK
|
F_MASK
|
TYPE_MASK
|
Q_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
datamask_modify
=
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairCoulDSFKokkos
<
DeviceType
>::~
PairCoulDSFKokkos
()
{
if
(
!
copymode
)
{
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
}
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulDSFKokkos
<
DeviceType
>::
compute
(
int
eflag_in
,
int
vflag_in
)
{
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
;
}
atomKK
->
sync
(
execution_space
,
datamask_read
);
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
>
();
q
=
atomKK
->
k_q
.
view
<
DeviceType
>
();
nlocal
=
atom
->
nlocal
;
nall
=
atom
->
nlocal
+
atom
->
nghost
;
newton_pair
=
force
->
newton_pair
;
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
;
special_coul
[
0
]
=
force
->
special_coul
[
0
];
special_coul
[
1
]
=
force
->
special_coul
[
1
];
special_coul
[
2
]
=
force
->
special_coul
[
2
];
special_coul
[
3
]
=
force
->
special_coul
[
3
];
qqrd2e
=
force
->
qqrd2e
;
int
inum
=
list
->
inum
;
// Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle
k_list
->
clean_copy
();
copymode
=
1
;
// loop over neighbors of my atoms
EV_FLOAT
ev
;
// compute kernel A
if
(
evflag
)
{
if
(
neighflag
==
HALF
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALF
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
else
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALF
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
}
else
if
(
neighflag
==
HALFTHREAD
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALFTHREAD
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
else
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALFTHREAD
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
}
else
if
(
neighflag
==
FULL
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
FULL
,
1
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
else
{
Kokkos
::
parallel_reduce
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
FULL
,
0
,
1
>
>
(
0
,
inum
),
*
this
,
ev
);
}
}
}
else
{
if
(
neighflag
==
HALF
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALF
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALF
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
else
if
(
neighflag
==
HALFTHREAD
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALFTHREAD
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
HALFTHREAD
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
else
if
(
neighflag
==
FULL
)
{
if
(
newton_pair
)
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
FULL
,
1
,
0
>
>
(
0
,
inum
),
*
this
);
}
else
{
Kokkos
::
parallel_for
(
Kokkos
::
RangePolicy
<
DeviceType
,
TagPairCoulDSFKernelA
<
FULL
,
0
,
0
>
>
(
0
,
inum
),
*
this
);
}
}
}
if
(
eflag_global
)
eng_coul
+=
ev
.
ecoul
;
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
;
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulDSFKokkos
<
DeviceType
>::
init_style
()
{
PairCoulDSF
::
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
;
neighbor
->
requests
[
irequest
]
->
full_cluster
=
0
;
}
else
if
(
neighflag
==
HALF
||
neighflag
==
HALFTHREAD
)
{
neighbor
->
requests
[
irequest
]
->
full
=
0
;
neighbor
->
requests
[
irequest
]
->
half
=
1
;
neighbor
->
requests
[
irequest
]
->
full_cluster
=
0
;
}
else
{
error
->
all
(
FLERR
,
"Cannot use chosen neighbor list style with coul/dsf/kk"
);
}
}
/* ---------------------------------------------------------------------- */
////Specialisation for Neighborlist types Half, HalfThread, Full
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairCoulDSFKokkos
<
DeviceType
>::
operator
()(
TagPairCoulDSFKernelA
<
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
;
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
v_eatom
=
k_eatom
.
view
<
DeviceType
>
();
const
int
i
=
d_ilist
[
ii
];
const
X_FLOAT
xtmp
=
x
(
i
,
0
);
const
X_FLOAT
ytmp
=
x
(
i
,
1
);
const
X_FLOAT
ztmp
=
x
(
i
,
2
);
const
F_FLOAT
qtmp
=
q
[
i
];
if
(
eflag
)
{
const
F_FLOAT
e_self
=
-
(
e_shift
/
2.0
+
alpha
/
MY_PIS
)
*
qtmp
*
qtmp
*
qqrd2e
;
if
(
eflag_global
)
ev
.
ecoul
+=
e_self
;
if
(
eflag_atom
)
v_eatom
[
i
]
+=
e_self
;
}
//const AtomNeighborsConst d_neighbors_i = k_list.get_neighbors_const(i);
const
int
jnum
=
d_numneigh
[
i
];
F_FLOAT
fxtmp
=
0.0
;
F_FLOAT
fytmp
=
0.0
;
F_FLOAT
fztmp
=
0.0
;
for
(
int
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
//int j = d_neighbors_i(jj);
int
j
=
d_neighbors
(
i
,
jj
);
const
F_FLOAT
factor_coul
=
special_coul
[
sbmask
(
j
)];
j
&=
NEIGHMASK
;
const
X_FLOAT
delx
=
xtmp
-
x
(
j
,
0
);
const
X_FLOAT
dely
=
ytmp
-
x
(
j
,
1
);
const
X_FLOAT
delz
=
ztmp
-
x
(
j
,
2
);
const
F_FLOAT
rsq
=
delx
*
delx
+
dely
*
dely
+
delz
*
delz
;
if
(
rsq
<
cut_coulsq
)
{
const
F_FLOAT
r2inv
=
1.0
/
rsq
;
const
F_FLOAT
r
=
sqrt
(
rsq
);
const
F_FLOAT
prefactor
=
factor_coul
*
qqrd2e
*
qtmp
*
q
[
j
]
/
r
;
const
F_FLOAT
erfcd
=
exp
(
-
alpha
*
alpha
*
rsq
);
const
F_FLOAT
t
=
1.0
/
(
1.0
+
EWALD_P
*
alpha
*
r
);
const
F_FLOAT
erfcc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
erfcd
;
const
F_FLOAT
forcecoul
=
prefactor
*
(
erfcc
/
r
+
2.0
*
alpha
/
MY_PIS
*
erfcd
+
r
*
f_shift
)
*
r
;
const
F_FLOAT
fpair
=
forcecoul
*
r2inv
;
fxtmp
+=
delx
*
fpair
;
fytmp
+=
dely
*
fpair
;
fztmp
+=
delz
*
fpair
;
if
((
NEIGHFLAG
==
HALF
||
NEIGHFLAG
==
HALFTHREAD
)
&&
(
NEWTON_PAIR
||
j
<
nlocal
))
{
a_f
(
j
,
0
)
-=
delx
*
fpair
;
a_f
(
j
,
1
)
-=
dely
*
fpair
;
a_f
(
j
,
2
)
-=
delz
*
fpair
;
}
if
(
EVFLAG
)
{
F_FLOAT
ecoul
=
0.0
;
if
(
eflag
)
{
ecoul
=
prefactor
*
(
erfcc
-
r
*
e_shift
-
rsq
*
f_shift
);
ev
.
ecoul
+=
(((
NEIGHFLAG
==
HALF
||
NEIGHFLAG
==
HALFTHREAD
)
&&
(
NEWTON_PAIR
||
(
j
<
nlocal
)))
?
1.0
:
0.5
)
*
ecoul
;
}
if
(
vflag_either
||
eflag_atom
)
this
->
template
ev_tally
<
NEIGHFLAG
,
NEWTON_PAIR
>
(
ev
,
i
,
j
,
ecoul
,
fpair
,
delx
,
dely
,
delz
);
}
}
}
a_f
(
i
,
0
)
+=
fxtmp
;
a_f
(
i
,
1
)
+=
fytmp
;
a_f
(
i
,
2
)
+=
fztmp
;
}
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
PairCoulDSFKokkos
<
DeviceType
>::
operator
()(
TagPairCoulDSFKernelA
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
ii
)
const
{
EV_FLOAT
ev
;
this
->
template
operator
()
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(
TagPairCoulDSFKernelA
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
(),
ii
,
ev
);
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
void
PairCoulDSFKokkos
<
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
PairCoulDSFKokkos
<
DeviceType
>::
sbmask
(
const
int
&
j
)
const
{
return
j
>>
SBBITS
&
3
;
}
namespace
LAMMPS_NS
{
template
class
PairCoulDSFKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
PairCoulDSFKokkos
<
LMPHostType
>
;
#endif
}
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