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rLAMMPS lammps
fix_rx_kokkos.h
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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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
rx
/
kk
,
FixRxKokkos
<
LMPDeviceType
>
)
FixStyle
(
rx
/
kk
/
device
,
FixRxKokkos
<
LMPDeviceType
>
)
FixStyle
(
rx
/
kk
/
host
,
FixRxKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_FIX_RX_KOKKOS_H
#define LMP_FIX_RX_KOKKOS_H
#include "fix_rx.h"
#include "pair_dpd_fdt_energy_kokkos.h"
#include "kokkos_type.h"
#include "neigh_list.h"
#include "neigh_list_kokkos.h"
namespace
LAMMPS_NS
{
struct
Tag_FixRxKokkos_zeroTemperatureViews
{};
struct
Tag_FixRxKokkos_zeroCounterViews
{};
template
<
int
WT_FLAG
,
bool
NEWTON_PAIR
,
int
NEIGHFLAG
>
struct
Tag_FixRxKokkos_firstPairOperator
{};
template
<
int
WT_FLAG
,
int
LOCAL_TEMP_FLAG
>
struct
Tag_FixRxKokkos_2ndPairOperator
{};
template
<
bool
ZERO_RATES
>
struct
Tag_FixRxKokkos_solveSystems
{};
struct
s_CounterType
{
int
nSteps
,
nIters
,
nFuncs
,
nFails
;
KOKKOS_INLINE_FUNCTION
s_CounterType
()
:
nSteps
(
0
),
nIters
(
0
),
nFuncs
(
0
),
nFails
(
0
)
{};
KOKKOS_INLINE_FUNCTION
s_CounterType
&
operator
+=
(
const
s_CounterType
&
rhs
)
{
nSteps
+=
rhs
.
nSteps
;
nIters
+=
rhs
.
nIters
;
nFuncs
+=
rhs
.
nFuncs
;
nFails
+=
rhs
.
nFails
;
return
*
this
;
}
KOKKOS_INLINE_FUNCTION
volatile
s_CounterType
&
operator
+=
(
const
volatile
s_CounterType
&
rhs
)
volatile
{
nSteps
+=
rhs
.
nSteps
;
nIters
+=
rhs
.
nIters
;
nFuncs
+=
rhs
.
nFuncs
;
nFails
+=
rhs
.
nFails
;
return
*
this
;
}
};
typedef
struct
s_CounterType
CounterType
;
template
<
typename
DeviceType
>
class
FixRxKokkos
:
public
FixRX
{
public:
FixRxKokkos
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixRxKokkos
();
virtual
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
post_constructor
();
virtual
void
setup_pre_force
(
int
);
virtual
void
pre_force
(
int
);
// Define a value_type here for the reduction operator on CounterType.
typedef
CounterType
value_type
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
Tag_FixRxKokkos_zeroCounterViews
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
Tag_FixRxKokkos_zeroTemperatureViews
,
const
int
&
)
const
;
template
<
int
WT_FLAG
,
bool
NEWTON_PAIR
,
int
NEIGHFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
Tag_FixRxKokkos_firstPairOperator
<
WT_FLAG
,
NEWTON_PAIR
,
NEIGHFLAG
>
,
const
int
&
)
const
;
template
<
int
WT_FLAG
,
int
LOCAL_TEMP_FLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
Tag_FixRxKokkos_2ndPairOperator
<
WT_FLAG
,
LOCAL_TEMP_FLAG
>
,
const
int
&
)
const
;
template
<
bool
ZERO_RATES
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
Tag_FixRxKokkos_solveSystems
<
ZERO_RATES
>
,
const
int
&
,
CounterType
&
)
const
;
//protected:
PairDPDfdtEnergyKokkos
<
DeviceType
>*
pairDPDEKK
;
double
VDPD
;
double
boltz
;
double
t_stop
;
template
<
typename
T
,
int
stride
=
1
>
struct
StridedArrayType
{
typedef
T
value_type
;
enum
{
Stride
=
stride
};
value_type
*
m_data
;
KOKKOS_INLINE_FUNCTION
StridedArrayType
()
:
m_data
(
NULL
)
{}
KOKKOS_INLINE_FUNCTION
StridedArrayType
(
value_type
*
ptr
)
:
m_data
(
ptr
)
{}
KOKKOS_INLINE_FUNCTION
value_type
&
operator
()(
const
int
idx
)
{
return
m_data
[
Stride
*
idx
];
}
KOKKOS_INLINE_FUNCTION
const
value_type
&
operator
()(
const
int
idx
)
const
{
return
m_data
[
Stride
*
idx
];
}
KOKKOS_INLINE_FUNCTION
value_type
&
operator
[](
const
int
idx
)
{
return
m_data
[
Stride
*
idx
];
}
KOKKOS_INLINE_FUNCTION
const
value_type
&
operator
[](
const
int
idx
)
const
{
return
m_data
[
Stride
*
idx
];
}
};
template
<
int
stride
=
1
>
struct
UserRHSDataKokkos
{
StridedArrayType
<
double
,
1
>
kFor
;
StridedArrayType
<
double
,
1
>
rxnRateLaw
;
};
void
solve_reactions
(
const
int
vflag
,
const
bool
isPreForce
);
int
rhs
(
double
,
const
double
*
,
double
*
,
void
*
)
const
;
int
rhs_dense
(
double
,
const
double
*
,
double
*
,
void
*
)
const
;
int
rhs_sparse
(
double
,
const
double
*
,
double
*
,
void
*
)
const
;
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
int
k_rhs
(
double
,
const
VectorType
&
,
VectorType
&
,
UserDataType
&
)
const
;
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
int
k_rhs_dense
(
double
,
const
VectorType
&
,
VectorType
&
,
UserDataType
&
)
const
;
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
int
k_rhs_sparse
(
double
,
const
VectorType
&
,
VectorType
&
,
UserDataType
&
)
const
;
//!< Classic Runge-Kutta 4th-order stepper.
void
rk4
(
const
double
t_stop
,
double
*
y
,
double
*
rwork
,
void
*
v_params
)
const
;
//!< Runge-Kutta-Fehlberg ODE Solver.
void
rkf45
(
const
int
neq
,
const
double
t_stop
,
double
*
y
,
double
*
rwork
,
void
*
v_params
,
CounterType
&
counter
)
const
;
//!< Runge-Kutta-Fehlberg ODE stepper function.
void
rkf45_step
(
const
int
neq
,
const
double
h
,
double
y
[],
double
y_out
[],
double
rwk
[],
void
*
)
const
;
//!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
int
rkf45_h0
(
const
int
neq
,
const
double
t
,
const
double
t_stop
,
const
double
hmin
,
const
double
hmax
,
double
&
h0
,
double
y
[],
double
rwk
[],
void
*
v_params
)
const
;
//!< Classic Runge-Kutta 4th-order stepper.
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
void
k_rk4
(
const
double
t_stop
,
VectorType
&
y
,
VectorType
&
rwork
,
UserDataType
&
userData
)
const
;
//!< Runge-Kutta-Fehlberg ODE Solver.
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
void
k_rkf45
(
const
int
neq
,
const
double
t_stop
,
VectorType
&
y
,
VectorType
&
rwork
,
UserDataType
&
userData
,
CounterType
&
counter
)
const
;
//!< Runge-Kutta-Fehlberg ODE stepper function.
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
void
k_rkf45_step
(
const
int
neq
,
const
double
h
,
VectorType
&
y
,
VectorType
&
y_out
,
VectorType
&
rwk
,
UserDataType
&
userData
)
const
;
//!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
template
<
typename
VectorType
,
typename
UserDataType
>
KOKKOS_INLINE_FUNCTION
int
k_rkf45_h0
(
const
int
neq
,
const
double
t
,
const
double
t_stop
,
const
double
hmin
,
const
double
hmax
,
double
&
h0
,
VectorType
&
y
,
VectorType
&
rwk
,
UserDataType
&
userData
)
const
;
//!< ODE Solver diagnostics.
void
odeDiagnostics
(
void
);
//!< Special counters per-ode.
int
*
diagnosticCounterPerODEnSteps
;
int
*
diagnosticCounterPerODEnFuncs
;
DAT
::
tdual_int_1d
k_diagnosticCounterPerODEnSteps
;
DAT
::
tdual_int_1d
k_diagnosticCounterPerODEnFuncs
;
//typename ArrayTypes<DeviceType>::t_int_1d d_diagnosticCounterPerODEnSteps;
//typename ArrayTypes<DeviceType>::t_int_1d d_diagnosticCounterPerODEnFuncs;
typename
DAT
::
t_int_1d
d_diagnosticCounterPerODEnSteps
;
typename
DAT
::
t_int_1d
d_diagnosticCounterPerODEnFuncs
;
typename
HAT
::
t_int_1d
h_diagnosticCounterPerODEnSteps
;
typename
HAT
::
t_int_1d
h_diagnosticCounterPerODEnFuncs
;
template
<
typename
KokkosDeviceType
>
struct
KineticsType
{
// Arrhenius rate coefficients.
typename
ArrayTypes
<
KokkosDeviceType
>::
t_float_1d
Arr
,
nArr
,
Ea
;
// Dense versions.
typename
ArrayTypes
<
KokkosDeviceType
>::
t_float_2d
stoich
,
stoichReactants
,
stoichProducts
;
// Sparse versions.
typename
ArrayTypes
<
KokkosDeviceType
>::
t_int_2d
nuk
,
inu
;
typename
ArrayTypes
<
KokkosDeviceType
>::
t_float_2d
nu
;
typename
ArrayTypes
<
KokkosDeviceType
>::
t_int_1d
isIntegral
;
};
//!< Kokkos versions of the kinetics data.
KineticsType
<
LMPHostType
>
h_kineticsData
;
KineticsType
<
DeviceType
>
d_kineticsData
;
bool
update_kinetics_data
;
void
create_kinetics_data
(
void
);
// Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks.
DAT
::
tdual_efloat_1d
k_dpdThetaLocal
,
k_sumWeights
;
//typename ArrayTypes<DeviceType>::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
typename
DAT
::
t_efloat_1d
d_dpdThetaLocal
,
d_sumWeights
;
typename
HAT
::
t_efloat_1d
h_dpdThetaLocal
,
h_sumWeights
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
d_x
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d_randomread
d_type
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
d_dpdTheta
;
typename
ArrayTypes
<
DeviceType
>::
tdual_ffloat_2d
k_cutsq
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cutsq
;
//double **h_cutsq;
typename
ArrayTypes
<
DeviceType
>::
t_neighbors_2d
d_neighbors
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
d_ilist
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
d_numneigh
;
typename
ArrayTypes
<
DeviceType
>::
t_float_2d
d_dvector
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
d_mask
;
typename
ArrayTypes
<
DeviceType
>::
t_double_1d
d_scratchSpace
;
size_t
scratchSpaceSize
;
// Error flag for any failures.
DAT
::
tdual_int_scalar
k_error_flag
;
template
<
int
WT_FLAG
,
int
LOCAL_TEMP_FLAG
,
bool
NEWTON_PAIR
,
int
NEIGHFLAG
>
void
computeLocalTemperature
();
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
//private: // replicate a few from FixRX
int
my_restartFlag
;
int
nlocal
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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