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pair_coul_long_kokkos.cpp
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rLAMMPS lammps
pair_coul_long_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: Ray Shan (SNL)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_coul_long_kokkos.h"
#include "kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define KOKKOS_CUDA_MAX_THREADS 256
#define KOKKOS_CUDA_MIN_BLOCKS 8
#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
>
PairCoulLongKokkos
<
DeviceType
>::
PairCoulLongKokkos
(
LAMMPS
*
lmp
)
:
PairCoulLong
(
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
;
cutsq
=
NULL
;
cut_coulsq
=
0.0
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairCoulLongKokkos
<
DeviceType
>::~
PairCoulLongKokkos
()
{
if
(
!
copymode
)
{
memory
->
destroy_kokkos
(
k_eatom
,
eatom
);
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
k_cutsq
=
DAT
::
tdual_ffloat_2d
();
k_cut_coulsq
=
DAT
::
tdual_ffloat_2d
();
memory
->
sfree
(
cutsq
);
eatom
=
NULL
;
vatom
=
NULL
;
cutsq
=
NULL
;
}
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
DeviceType
>::
cleanup_copy
()
{
allocated
=
0
;
cutsq
=
NULL
;
eatom
=
NULL
;
vatom
=
NULL
;
ftable
=
NULL
;
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
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
;
atomKK
->
sync
(
execution_space
,
datamask_read
);
k_cutsq
.
template
sync
<
DeviceType
>
();
k_cut_coulsq
.
template
sync
<
DeviceType
>
();
k_params
.
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
>
();
c_x
=
atomKK
->
k_x
.
view
<
DeviceType
>
();
f
=
atomKK
->
k_f
.
view
<
DeviceType
>
();
q
=
atomKK
->
k_q
.
view
<
DeviceType
>
();
type
=
atomKK
->
k_type
.
view
<
DeviceType
>
();
nlocal
=
atom
->
nlocal
;
nall
=
atom
->
nlocal
+
atom
->
nghost
;
qqrd2e
=
force
->
qqrd2e
;
newton_pair
=
force
->
newton_pair
;
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
];
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
];
// loop over neighbors of my atoms
copymode
=
1
;
EV_FLOAT
ev
;
if
(
ncoultablebits
)
ev
=
pair_compute
<
PairCoulLongKokkos
<
DeviceType
>
,
CoulLongTable
<
1
>
>
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
else
ev
=
pair_compute
<
PairCoulLongKokkos
<
DeviceType
>
,
CoulLongTable
<
0
>
>
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
)
{
eng_vdwl
+=
ev
.
evdwl
;
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
);
copymode
=
0
;
}
/* ----------------------------------------------------------------------
compute coulomb pair force between atoms i and j
---------------------------------------------------------------------- */
template
<
class
DeviceType
>
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
PairCoulLongKokkos
<
DeviceType
>::
compute_fcoul
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
,
const
F_FLOAT
&
factor_coul
,
const
F_FLOAT
&
qtmp
)
const
{
if
(
Specialisation
::
DoTable
&&
rsq
>
tabinnersq
)
{
union_int_float_t
rsq_lookup
;
rsq_lookup
.
f
=
rsq
;
const
int
itable
=
(
rsq_lookup
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
const
F_FLOAT
fraction
=
(
rsq_lookup
.
f
-
d_rtable
[
itable
])
*
d_drtable
[
itable
];
const
F_FLOAT
table
=
d_ftable
[
itable
]
+
fraction
*
d_dftable
[
itable
];
F_FLOAT
forcecoul
=
qtmp
*
q
[
j
]
*
table
;
if
(
factor_coul
<
1.0
)
{
const
F_FLOAT
table
=
d_ctable
[
itable
]
+
fraction
*
d_dctable
[
itable
];
const
F_FLOAT
prefactor
=
qtmp
*
q
[
j
]
*
table
;
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
return
forcecoul
/
rsq
;
}
else
{
const
F_FLOAT
r
=
sqrt
(
rsq
);
const
F_FLOAT
grij
=
g_ewald
*
r
;
const
F_FLOAT
expm2
=
exp
(
-
grij
*
grij
);
const
F_FLOAT
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
const
F_FLOAT
rinv
=
1.0
/
r
;
const
F_FLOAT
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
const
F_FLOAT
prefactor
=
qqrd2e
*
qtmp
*
q
[
j
]
*
rinv
;
F_FLOAT
forcecoul
=
prefactor
*
(
erfc
+
EWALD_F
*
grij
*
expm2
);
if
(
factor_coul
<
1.0
)
forcecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
return
forcecoul
*
rinv
*
rinv
;
}
}
/* ----------------------------------------------------------------------
compute coulomb pair potential energy between atoms i and j
---------------------------------------------------------------------- */
template
<
class
DeviceType
>
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
PairCoulLongKokkos
<
DeviceType
>::
compute_ecoul
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
,
const
F_FLOAT
&
factor_coul
,
const
F_FLOAT
&
qtmp
)
const
{
if
(
Specialisation
::
DoTable
&&
rsq
>
tabinnersq
)
{
union_int_float_t
rsq_lookup
;
rsq_lookup
.
f
=
rsq
;
const
int
itable
=
(
rsq_lookup
.
i
&
ncoulmask
)
>>
ncoulshiftbits
;
const
F_FLOAT
fraction
=
(
rsq_lookup
.
f
-
d_rtable
[
itable
])
*
d_drtable
[
itable
];
const
F_FLOAT
table
=
d_etable
[
itable
]
+
fraction
*
d_detable
[
itable
];
F_FLOAT
ecoul
=
qtmp
*
q
[
j
]
*
table
;
if
(
factor_coul
<
1.0
)
{
const
F_FLOAT
table
=
d_ctable
[
itable
]
+
fraction
*
d_dctable
[
itable
];
const
F_FLOAT
prefactor
=
qtmp
*
q
[
j
]
*
table
;
ecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
}
return
ecoul
;
}
else
{
const
F_FLOAT
r
=
sqrt
(
rsq
);
const
F_FLOAT
grij
=
g_ewald
*
r
;
const
F_FLOAT
expm2
=
exp
(
-
grij
*
grij
);
const
F_FLOAT
t
=
1.0
/
(
1.0
+
EWALD_P
*
grij
);
const
F_FLOAT
erfc
=
t
*
(
A1
+
t
*
(
A2
+
t
*
(
A3
+
t
*
(
A4
+
t
*
A5
))))
*
expm2
;
const
F_FLOAT
prefactor
=
qqrd2e
*
qtmp
*
q
[
j
]
/
r
;
F_FLOAT
ecoul
=
prefactor
*
erfc
;
if
(
factor_coul
<
1.0
)
ecoul
-=
(
1.0
-
factor_coul
)
*
prefactor
;
return
ecoul
;
}
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
DeviceType
>::
allocate
()
{
PairCoulLong
::
allocate
();
int
n
=
atom
->
ntypes
;
memory
->
destroy
(
cutsq
);
memory
->
create_kokkos
(
k_cutsq
,
cutsq
,
n
+
1
,
n
+
1
,
"pair:cutsq"
);
d_cutsq
=
k_cutsq
.
template
view
<
DeviceType
>
();
memory
->
create_kokkos
(
k_cut_coulsq
,
n
+
1
,
n
+
1
,
"pair:cut_coulsq"
);
d_cut_coulsq
=
k_cut_coulsq
.
template
view
<
DeviceType
>
();
k_params
=
Kokkos
::
DualView
<
params_coul
**
,
Kokkos
::
LayoutRight
,
DeviceType
>
(
"PairCoulLong::params"
,
n
+
1
,
n
+
1
);
params
=
k_params
.
d_view
;
}
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
DeviceType
>::
init_tables
(
double
cut_coul
,
double
*
cut_respa
)
{
Pair
::
init_tables
(
cut_coul
,
cut_respa
);
typedef
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d
table_type
;
typedef
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_1d
host_table_type
;
int
ntable
=
1
;
for
(
int
i
=
0
;
i
<
ncoultablebits
;
i
++
)
ntable
*=
2
;
// Copy rtable and drtable
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
rtable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_rtable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
drtable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_drtable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
// Copy ftable and dftable
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
ftable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_ftable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
dftable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_dftable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
// Copy ctable and dctable
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
ctable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_ctable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
dctable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_dctable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
// Copy etable and detable
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
etable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_etable
=
d_table
;
}
{
host_table_type
h_table
(
"HostTable"
,
ntable
);
table_type
d_table
(
"DeviceTable"
,
ntable
);
for
(
int
i
=
0
;
i
<
ntable
;
i
++
)
{
h_table
(
i
)
=
detable
[
i
];
}
Kokkos
::
deep_copy
(
d_table
,
h_table
);
d_detable
=
d_table
;
}
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
DeviceType
>::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
>
2
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
PairCoulLong
::
settings
(
narg
,
arg
);
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairCoulLongKokkos
<
DeviceType
>::
init_style
()
{
PairCoulLong
::
init_style
();
// error if rRESPA with inner levels
if
(
update
->
whichflag
==
1
&&
strstr
(
update
->
integrate_style
,
"respa"
))
{
int
respa
=
0
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_inner
>=
0
)
respa
=
1
;
if
(((
Respa
*
)
update
->
integrate
)
->
level_middle
>=
0
)
respa
=
2
;
if
(
respa
)
error
->
all
(
FLERR
,
"Cannot use Kokkos pair style with rRESPA inner/middle"
);
}
// 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 buck/coul/long/kk"
);
}
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
double
PairCoulLongKokkos
<
DeviceType
>::
init_one
(
int
i
,
int
j
)
{
double
cutone
=
PairCoulLong
::
init_one
(
i
,
j
);
double
cut_coulsqm
=
cut_coulsq
;
k_params
.
h_view
(
i
,
j
).
cut_coulsq
=
cut_coulsqm
;
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
;
m_cut_coulsq
[
j
][
i
]
=
m_cut_coulsq
[
i
][
j
]
=
cut_coulsqm
;
}
k_cutsq
.
h_view
(
i
,
j
)
=
cutone
*
cutone
;
k_cutsq
.
template
modify
<
LMPHostType
>
();
k_cut_coulsq
.
h_view
(
i
,
j
)
=
cut_coulsqm
;
k_cut_coulsq
.
template
modify
<
LMPHostType
>
();
k_params
.
template
modify
<
LMPHostType
>
();
return
cutone
;
}
namespace
LAMMPS_NS
{
template
class
PairCoulLongKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
PairCoulLongKokkos
<
LMPHostType
>
;
#endif
}
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