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pair_table_kokkos.cpp
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rLAMMPS lammps
pair_table_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: Christian Trott (SNL)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "pair_table_kokkos.h"
#include "kokkos.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "memory.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairTableKokkos
<
DeviceType
>::
PairTableKokkos
(
LAMMPS
*
lmp
)
:
PairTable
(
lmp
)
{
update_table
=
0
;
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
X_MASK
|
F_MASK
|
TYPE_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
datamask_modify
=
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
;
h_table
=
new
TableHost
();
d_table
=
new
TableDevice
();
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
PairTableKokkos
<
DeviceType
>::~
PairTableKokkos
()
{
if
(
copymode
)
return
;
delete
h_table
;
h_table
=
nullptr
;
delete
d_table
;
d_table
=
nullptr
;
copymode
=
true
;
//prevents base class destructor from running
}
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
compute
(
int
eflag_in
,
int
vflag_in
)
{
if
(
update_table
)
create_kokkos_tables
();
if
(
tabstyle
==
LOOKUP
)
compute_style
<
LOOKUP
>
(
eflag_in
,
vflag_in
);
if
(
tabstyle
==
LINEAR
)
compute_style
<
LINEAR
>
(
eflag_in
,
vflag_in
);
if
(
tabstyle
==
SPLINE
)
compute_style
<
SPLINE
>
(
eflag_in
,
vflag_in
);
if
(
tabstyle
==
BITMAP
)
compute_style
<
BITMAP
>
(
eflag_in
,
vflag_in
);
}
template
<
class
DeviceType
>
template
<
int
TABSTYLE
>
void
PairTableKokkos
<
DeviceType
>::
compute_style
(
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
,
0
);
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
.
view
<
DeviceType
>
();
}
if
(
vflag_atom
)
{
memory
->
destroy_kokkos
(
k_vatom
,
vatom
);
memory
->
create_kokkos
(
k_vatom
,
vatom
,
maxvatom
,
6
,
"pair:vatom"
);
d_vatom
=
k_vatom
.
view
<
DeviceType
>
();
}
atomKK
->
sync
(
execution_space
,
datamask_read
);
//k_cutsq.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
=
c_x
=
atomKK
->
k_x
.
view
<
DeviceType
>
();
f
=
atomKK
->
k_f
.
view
<
DeviceType
>
();
type
=
atomKK
->
k_type
.
view
<
DeviceType
>
();
nlocal
=
atom
->
nlocal
;
nall
=
atom
->
nlocal
+
atom
->
nghost
;
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
];
newton_pair
=
force
->
newton_pair
;
d_cutsq
=
d_table
->
cutsq
;
// loop over neighbors of my atoms
EV_FLOAT
ev
;
if
(
atom
->
ntypes
>
MAX_TYPES_STACKPARAMS
)
{
if
(
neighflag
==
FULL
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
FULL
,
false
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
ff
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
ff
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
ff
);
}
else
if
(
neighflag
==
HALFTHREAD
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
HALFTHREAD
,
false
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
ff
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
ff
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
ff
);
}
else
if
(
neighflag
==
HALF
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
HALF
,
false
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
f
);
}
else
if
(
neighflag
==
N2
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
N2
,
false
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
nlocal
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
nlocal
,
f
);
}
}
else
{
if
(
neighflag
==
FULL
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
FULL
,
true
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
f
);
}
else
if
(
neighflag
==
HALFTHREAD
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
HALFTHREAD
,
true
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
f
);
}
else
if
(
neighflag
==
HALF
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
HALF
,
true
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
list
->
inum
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
list
->
inum
,
f
);
}
else
if
(
neighflag
==
N2
)
{
PairComputeFunctor
<
PairTableKokkos
<
DeviceType
>
,
N2
,
true
,
S_TableCompute
<
DeviceType
,
TABSTYLE
>
>
f
(
this
,(
NeighListKokkos
<
DeviceType
>*
)
list
);
if
(
eflag
||
vflag
)
Kokkos
::
parallel_reduce
(
nlocal
,
f
,
ev
);
else
Kokkos
::
parallel_for
(
nlocal
,
f
);
}
}
if
(
eflag
)
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
(
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
>
();
}
if
(
vflag_fdotr
)
pair_virial_fdotr_compute
(
this
);
}
template
<
class
DeviceType
>
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
PairTableKokkos
<
DeviceType
>::
compute_fpair
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
)
const
{
(
void
)
i
;
(
void
)
j
;
union_int_float_t
rsq_lookup
;
double
fpair
;
const
int
tidx
=
d_table_const
.
tabindex
(
itype
,
jtype
);
if
(
Specialisation
::
TabStyle
==
LOOKUP
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
fpair
=
d_table_const
.
f
(
tidx
,
itable
);
}
else
if
(
Specialisation
::
TabStyle
==
LINEAR
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
const
double
fraction
=
(
rsq
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
invdelta
(
tidx
);
fpair
=
d_table_const
.
f
(
tidx
,
itable
)
+
fraction
*
d_table_const
.
df
(
tidx
,
itable
);
}
else
if
(
Specialisation
::
TabStyle
==
SPLINE
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
const
double
b
=
(
rsq
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
invdelta
(
tidx
);
const
double
a
=
1.0
-
b
;
fpair
=
a
*
d_table_const
.
f
(
tidx
,
itable
)
+
b
*
d_table_const
.
f
(
tidx
,
itable
+
1
)
+
((
a
*
a
*
a
-
a
)
*
d_table_const
.
f2
(
tidx
,
itable
)
+
(
b
*
b
*
b
-
b
)
*
d_table_const
.
f2
(
tidx
,
itable
+
1
))
*
d_table_const
.
deltasq6
(
tidx
);
}
else
{
rsq_lookup
.
f
=
rsq
;
int
itable
=
rsq_lookup
.
i
&
d_table_const
.
nmask
(
tidx
);
itable
>>=
d_table_const
.
nshiftbits
(
tidx
);
const
double
fraction
=
(
rsq_lookup
.
f
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
drsq
(
tidx
,
itable
);
fpair
=
d_table_const
.
f
(
tidx
,
itable
)
+
fraction
*
d_table_const
.
df
(
tidx
,
itable
);
}
return
fpair
;
}
template
<
class
DeviceType
>
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
PairTableKokkos
<
DeviceType
>::
compute_evdwl
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
)
const
{
(
void
)
i
;
(
void
)
j
;
double
evdwl
;
union_int_float_t
rsq_lookup
;
const
int
tidx
=
d_table_const
.
tabindex
(
itype
,
jtype
);
if
(
Specialisation
::
TabStyle
==
LOOKUP
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
evdwl
=
d_table_const
.
e
(
tidx
,
itable
);
}
else
if
(
Specialisation
::
TabStyle
==
LINEAR
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
const
double
fraction
=
(
rsq
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
invdelta
(
tidx
);
evdwl
=
d_table_const
.
e
(
tidx
,
itable
)
+
fraction
*
d_table_const
.
de
(
tidx
,
itable
);
}
else
if
(
Specialisation
::
TabStyle
==
SPLINE
)
{
const
int
itable
=
static_cast
<
int
>
((
rsq
-
d_table_const
.
innersq
(
tidx
))
*
d_table_const
.
invdelta
(
tidx
));
const
double
b
=
(
rsq
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
invdelta
(
tidx
);
const
double
a
=
1.0
-
b
;
evdwl
=
a
*
d_table_const
.
e
(
tidx
,
itable
)
+
b
*
d_table_const
.
e
(
tidx
,
itable
+
1
)
+
((
a
*
a
*
a
-
a
)
*
d_table_const
.
e2
(
tidx
,
itable
)
+
(
b
*
b
*
b
-
b
)
*
d_table_const
.
e2
(
tidx
,
itable
+
1
))
*
d_table_const
.
deltasq6
(
tidx
);
}
else
{
rsq_lookup
.
f
=
rsq
;
int
itable
=
rsq_lookup
.
i
&
d_table_const
.
nmask
(
tidx
);
itable
>>=
d_table_const
.
nshiftbits
(
tidx
);
const
double
fraction
=
(
rsq_lookup
.
f
-
d_table_const
.
rsq
(
tidx
,
itable
))
*
d_table_const
.
drsq
(
tidx
,
itable
);
evdwl
=
d_table_const
.
e
(
tidx
,
itable
)
+
fraction
*
d_table_const
.
de
(
tidx
,
itable
);
}
return
evdwl
;
}
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
create_kokkos_tables
()
{
const
int
tlm1
=
tablength
-
1
;
memory
->
create_kokkos
(
d_table
->
nshiftbits
,
h_table
->
nshiftbits
,
ntables
,
"Table::nshiftbits"
);
memory
->
create_kokkos
(
d_table
->
nmask
,
h_table
->
nmask
,
ntables
,
"Table::nmask"
);
memory
->
create_kokkos
(
d_table
->
innersq
,
h_table
->
innersq
,
ntables
,
"Table::innersq"
);
memory
->
create_kokkos
(
d_table
->
invdelta
,
h_table
->
invdelta
,
ntables
,
"Table::invdelta"
);
memory
->
create_kokkos
(
d_table
->
deltasq6
,
h_table
->
deltasq6
,
ntables
,
"Table::deltasq6"
);
if
(
tabstyle
==
LOOKUP
)
{
memory
->
create_kokkos
(
d_table
->
e
,
h_table
->
e
,
ntables
,
tlm1
,
"Table::e"
);
memory
->
create_kokkos
(
d_table
->
f
,
h_table
->
f
,
ntables
,
tlm1
,
"Table::f"
);
}
if
(
tabstyle
==
LINEAR
)
{
memory
->
create_kokkos
(
d_table
->
rsq
,
h_table
->
rsq
,
ntables
,
tablength
,
"Table::rsq"
);
memory
->
create_kokkos
(
d_table
->
e
,
h_table
->
e
,
ntables
,
tablength
,
"Table::e"
);
memory
->
create_kokkos
(
d_table
->
f
,
h_table
->
f
,
ntables
,
tablength
,
"Table::f"
);
memory
->
create_kokkos
(
d_table
->
de
,
h_table
->
de
,
ntables
,
tlm1
,
"Table::de"
);
memory
->
create_kokkos
(
d_table
->
df
,
h_table
->
df
,
ntables
,
tlm1
,
"Table::df"
);
}
if
(
tabstyle
==
SPLINE
)
{
memory
->
create_kokkos
(
d_table
->
rsq
,
h_table
->
rsq
,
ntables
,
tablength
,
"Table::rsq"
);
memory
->
create_kokkos
(
d_table
->
e
,
h_table
->
e
,
ntables
,
tablength
,
"Table::e"
);
memory
->
create_kokkos
(
d_table
->
f
,
h_table
->
f
,
ntables
,
tablength
,
"Table::f"
);
memory
->
create_kokkos
(
d_table
->
e2
,
h_table
->
e2
,
ntables
,
tablength
,
"Table::e2"
);
memory
->
create_kokkos
(
d_table
->
f2
,
h_table
->
f2
,
ntables
,
tablength
,
"Table::f2"
);
}
if
(
tabstyle
==
BITMAP
)
{
int
ntable
=
1
<<
tablength
;
memory
->
create_kokkos
(
d_table
->
rsq
,
h_table
->
rsq
,
ntables
,
ntable
,
"Table::rsq"
);
memory
->
create_kokkos
(
d_table
->
e
,
h_table
->
e
,
ntables
,
ntable
,
"Table::e"
);
memory
->
create_kokkos
(
d_table
->
f
,
h_table
->
f
,
ntables
,
ntable
,
"Table::f"
);
memory
->
create_kokkos
(
d_table
->
de
,
h_table
->
de
,
ntables
,
ntable
,
"Table::de"
);
memory
->
create_kokkos
(
d_table
->
df
,
h_table
->
df
,
ntables
,
ntable
,
"Table::df"
);
memory
->
create_kokkos
(
d_table
->
drsq
,
h_table
->
drsq
,
ntables
,
ntable
,
"Table::drsq"
);
}
for
(
int
i
=
0
;
i
<
ntables
;
i
++
)
{
Table
*
tb
=
&
tables
[
i
];
h_table
->
nshiftbits
[
i
]
=
tb
->
nshiftbits
;
h_table
->
nmask
[
i
]
=
tb
->
nmask
;
h_table
->
innersq
[
i
]
=
tb
->
innersq
;
h_table
->
invdelta
[
i
]
=
tb
->
invdelta
;
h_table
->
deltasq6
[
i
]
=
tb
->
deltasq6
;
for
(
int
j
=
0
;
j
<
h_table
->
rsq
.
dimension_1
();
j
++
)
h_table
->
rsq
(
i
,
j
)
=
tb
->
rsq
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
drsq
.
dimension_1
();
j
++
)
h_table
->
drsq
(
i
,
j
)
=
tb
->
drsq
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
e
.
dimension_1
();
j
++
)
h_table
->
e
(
i
,
j
)
=
tb
->
e
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
de
.
dimension_1
();
j
++
)
h_table
->
de
(
i
,
j
)
=
tb
->
de
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
f
.
dimension_1
();
j
++
)
h_table
->
f
(
i
,
j
)
=
tb
->
f
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
df
.
dimension_1
();
j
++
)
h_table
->
df
(
i
,
j
)
=
tb
->
df
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
e2
.
dimension_1
();
j
++
)
h_table
->
e2
(
i
,
j
)
=
tb
->
e2
[
j
];
for
(
int
j
=
0
;
j
<
h_table
->
f2
.
dimension_1
();
j
++
)
h_table
->
f2
(
i
,
j
)
=
tb
->
f2
[
j
];
}
Kokkos
::
deep_copy
(
d_table
->
nshiftbits
,
h_table
->
nshiftbits
);
d_table_const
.
nshiftbits
=
d_table
->
nshiftbits
;
Kokkos
::
deep_copy
(
d_table
->
nmask
,
h_table
->
nmask
);
d_table_const
.
nmask
=
d_table
->
nmask
;
Kokkos
::
deep_copy
(
d_table
->
innersq
,
h_table
->
innersq
);
d_table_const
.
innersq
=
d_table
->
innersq
;
Kokkos
::
deep_copy
(
d_table
->
invdelta
,
h_table
->
invdelta
);
d_table_const
.
invdelta
=
d_table
->
invdelta
;
Kokkos
::
deep_copy
(
d_table
->
deltasq6
,
h_table
->
deltasq6
);
d_table_const
.
deltasq6
=
d_table
->
deltasq6
;
if
(
tabstyle
==
LOOKUP
)
{
Kokkos
::
deep_copy
(
d_table
->
e
,
h_table
->
e
);
d_table_const
.
e
=
d_table
->
e
;
Kokkos
::
deep_copy
(
d_table
->
f
,
h_table
->
f
);
d_table_const
.
f
=
d_table
->
f
;
}
if
(
tabstyle
==
LINEAR
)
{
Kokkos
::
deep_copy
(
d_table
->
rsq
,
h_table
->
rsq
);
d_table_const
.
rsq
=
d_table
->
rsq
;
Kokkos
::
deep_copy
(
d_table
->
e
,
h_table
->
e
);
d_table_const
.
e
=
d_table
->
e
;
Kokkos
::
deep_copy
(
d_table
->
f
,
h_table
->
f
);
d_table_const
.
f
=
d_table
->
f
;
Kokkos
::
deep_copy
(
d_table
->
de
,
h_table
->
de
);
d_table_const
.
de
=
d_table
->
de
;
Kokkos
::
deep_copy
(
d_table
->
df
,
h_table
->
df
);
d_table_const
.
df
=
d_table
->
df
;
}
if
(
tabstyle
==
SPLINE
)
{
Kokkos
::
deep_copy
(
d_table
->
rsq
,
h_table
->
rsq
);
d_table_const
.
rsq
=
d_table
->
rsq
;
Kokkos
::
deep_copy
(
d_table
->
e
,
h_table
->
e
);
d_table_const
.
e
=
d_table
->
e
;
Kokkos
::
deep_copy
(
d_table
->
f
,
h_table
->
f
);
d_table_const
.
f
=
d_table
->
f
;
Kokkos
::
deep_copy
(
d_table
->
e2
,
h_table
->
e2
);
d_table_const
.
e2
=
d_table
->
e2
;
Kokkos
::
deep_copy
(
d_table
->
f2
,
h_table
->
f2
);
d_table_const
.
f2
=
d_table
->
f2
;
}
if
(
tabstyle
==
BITMAP
)
{
Kokkos
::
deep_copy
(
d_table
->
rsq
,
h_table
->
rsq
);
d_table_const
.
rsq
=
d_table
->
rsq
;
Kokkos
::
deep_copy
(
d_table
->
e
,
h_table
->
e
);
d_table_const
.
e
=
d_table
->
e
;
Kokkos
::
deep_copy
(
d_table
->
f
,
h_table
->
f
);
d_table_const
.
f
=
d_table
->
f
;
Kokkos
::
deep_copy
(
d_table
->
de
,
h_table
->
de
);
d_table_const
.
de
=
d_table
->
de
;
Kokkos
::
deep_copy
(
d_table
->
df
,
h_table
->
df
);
d_table_const
.
df
=
d_table
->
df
;
Kokkos
::
deep_copy
(
d_table
->
drsq
,
h_table
->
drsq
);
d_table_const
.
drsq
=
d_table
->
drsq
;
}
Kokkos
::
deep_copy
(
d_table
->
cutsq
,
h_table
->
cutsq
);
d_table_const
.
cutsq
=
d_table
->
cutsq
;
Kokkos
::
deep_copy
(
d_table
->
tabindex
,
h_table
->
tabindex
);
d_table_const
.
tabindex
=
d_table
->
tabindex
;
update_table
=
0
;
}
/* ----------------------------------------------------------------------
allocate all arrays
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
allocate
()
{
allocated
=
1
;
const
int
nt
=
atom
->
ntypes
+
1
;
memory
->
create
(
setflag
,
nt
,
nt
,
"pair:setflag"
);
memory
->
create_kokkos
(
d_table
->
cutsq
,
h_table
->
cutsq
,
cutsq
,
nt
,
nt
,
"pair:cutsq"
);
memory
->
create_kokkos
(
d_table
->
tabindex
,
h_table
->
tabindex
,
tabindex
,
nt
,
nt
,
"pair:tabindex"
);
d_table_const
.
cutsq
=
d_table
->
cutsq
;
d_table_const
.
tabindex
=
d_table
->
tabindex
;
memset
(
&
setflag
[
0
][
0
],
0
,
nt
*
nt
*
sizeof
(
int
));
memset
(
&
cutsq
[
0
][
0
],
0
,
nt
*
nt
*
sizeof
(
double
));
memset
(
&
tabindex
[
0
][
0
],
0
,
nt
*
nt
*
sizeof
(
int
));
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
settings
(
int
narg
,
char
**
arg
)
{
if
(
narg
<
2
)
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
// new settings
if
(
strcmp
(
arg
[
0
],
"lookup"
)
==
0
)
tabstyle
=
LOOKUP
;
else
if
(
strcmp
(
arg
[
0
],
"linear"
)
==
0
)
tabstyle
=
LINEAR
;
else
if
(
strcmp
(
arg
[
0
],
"spline"
)
==
0
)
tabstyle
=
SPLINE
;
else
if
(
strcmp
(
arg
[
0
],
"bitmap"
)
==
0
)
tabstyle
=
BITMAP
;
else
error
->
all
(
FLERR
,
"Unknown table style in pair_style command"
);
tablength
=
force
->
inumeric
(
FLERR
,
arg
[
1
]);
if
(
tablength
<
2
)
error
->
all
(
FLERR
,
"Illegal number of pair table entries"
);
// optional keywords
// assert the tabulation is compatible with a specific long-range solver
int
iarg
=
2
;
while
(
iarg
<
narg
)
{
if
(
strcmp
(
arg
[
iarg
],
"ewald"
)
==
0
)
ewaldflag
=
1
;
else
if
(
strcmp
(
arg
[
iarg
],
"pppm"
)
==
0
)
pppmflag
=
1
;
else
if
(
strcmp
(
arg
[
iarg
],
"msm"
)
==
0
)
msmflag
=
1
;
else
if
(
strcmp
(
arg
[
iarg
],
"dispersion"
)
==
0
)
dispersionflag
=
1
;
else
if
(
strcmp
(
arg
[
iarg
],
"tip4p"
)
==
0
)
tip4pflag
=
1
;
else
error
->
all
(
FLERR
,
"Illegal pair_style command"
);
iarg
++
;
}
// delete old tables, since cannot just change settings
for
(
int
m
=
0
;
m
<
ntables
;
m
++
)
free_table
(
&
tables
[
m
]);
memory
->
sfree
(
tables
);
if
(
allocated
)
{
memory
->
destroy
(
setflag
);
d_table_const
.
tabindex
=
d_table
->
tabindex
=
typename
ArrayTypes
<
DeviceType
>::
t_int_2d
();
h_table
->
tabindex
=
typename
ArrayTypes
<
LMPHostType
>::
t_int_2d
();
d_table_const
.
cutsq
=
d_table
->
cutsq
=
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
();
h_table
->
cutsq
=
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_2d
();
}
allocated
=
0
;
ntables
=
0
;
tables
=
NULL
;
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
double
PairTableKokkos
<
DeviceType
>::
init_one
(
int
i
,
int
j
)
{
if
(
setflag
[
i
][
j
]
==
0
)
error
->
all
(
FLERR
,
"All pair coeffs are not set"
);
tabindex
[
j
][
i
]
=
tabindex
[
i
][
j
];
if
(
i
<
MAX_TYPES_STACKPARAMS
+
1
&&
j
<
MAX_TYPES_STACKPARAMS
+
1
)
{
m_cutsq
[
j
][
i
]
=
m_cutsq
[
i
][
j
]
=
tables
[
tabindex
[
i
][
j
]].
cut
*
tables
[
tabindex
[
i
][
j
]].
cut
;
}
return
tables
[
tabindex
[
i
][
j
]].
cut
;
}
/* ----------------------------------------------------------------------
compute r,e,f vectors from splined values
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
compute_table
(
Table
*
tb
)
{
update_table
=
1
;
PairTable
::
compute_table
(
tb
);
}
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
init_style
()
{
neighbor
->
request
(
this
,
instance_me
);
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
if
(
neighflag
==
N2
)
{
neighbor
->
requests
[
irequest
]
->
full
=
0
;
neighbor
->
requests
[
irequest
]
->
half
=
0
;
}
else
{
error
->
all
(
FLERR
,
"Cannot use chosen neighbor list style with lj/cut/kk"
);
}
}
template
<
class
DeviceType
>
void
PairTableKokkos
<
DeviceType
>::
cleanup_copy
()
{
// WHY needed: this prevents parent copy from deallocating any arrays
allocated
=
0
;
cutsq
=
NULL
;
eatom
=
NULL
;
vatom
=
NULL
;
h_table
=
NULL
;
d_table
=
NULL
;
}
namespace
LAMMPS_NS
{
template
class
PairTableKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
PairTableKokkos
<
LMPHostType
>
;
#endif
}
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