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pair_multi_lucy_rx_kokkos.h
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rLAMMPS lammps
pair_multi_lucy_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 PAIR_CLASS
PairStyle
(
multi
/
lucy
/
rx
/
kk
,
PairMultiLucyRXKokkos
<
LMPDeviceType
>
)
PairStyle
(
multi
/
lucy
/
rx
/
kk
/
device
,
PairMultiLucyRXKokkos
<
LMPDeviceType
>
)
PairStyle
(
multi
/
lucy
/
rx
/
kk
/
host
,
PairMultiLucyRXKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
#define LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
#include "pair_multi_lucy_rx.h"
#include "pair_kokkos.h"
#include "kokkos_type.h"
namespace
LAMMPS_NS
{
struct
TagPairMultiLucyRXPackForwardComm
{};
struct
TagPairMultiLucyRXUnpackForwardComm
{};
struct
TagPairMultiLucyRXgetMixingWeights
{};
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
,
int
TABSTYLE
>
struct
TagPairMultiLucyRXCompute
{};
struct
TagPairMultiLucyRXZero
{};
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
bool
ONE_TYPE
>
struct
TagPairMultiLucyRXComputeLocalDensity
{};
template
<
class
DeviceType
>
class
PairMultiLucyRXKokkos
:
public
PairMultiLucyRX
{
public:
typedef
DeviceType
device_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typedef
EV_FLOAT
value_type
;
PairMultiLucyRXKokkos
(
class
LAMMPS
*
);
virtual
~
PairMultiLucyRXKokkos
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
template
<
int
TABSTYLE
>
void
compute_style
(
int
,
int
);
void
init_style
();
int
pack_forward_comm_kokkos
(
int
,
DAT
::
tdual_int_2d
,
int
,
DAT
::
tdual_xfloat_1d
&
,
int
,
int
*
);
void
unpack_forward_comm_kokkos
(
int
,
int
,
DAT
::
tdual_xfloat_1d
&
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
void
computeLocalDensity
();
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXPackForwardComm
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXUnpackForwardComm
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXgetMixingWeights
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
,
int
TABSTYLE
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXCompute
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
,
TABSTYLE
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
,
int
TABSTYLE
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXCompute
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
,
TABSTYLE
>
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXZero
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
bool
ONE_TYPE
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairMultiLucyRXComputeLocalDensity
<
NEIGHFLAG
,
NEWTON_PAIR
,
ONE_TYPE
>
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
void
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
;
private:
int
nlocal
;
int
neighflag
;
int
eflag
,
vflag
;
double
cutsq_type11
;
double
rcut_type11
;
double
factor_type11
;
enum
{
LOOKUP
,
LINEAR
,
SPLINE
,
BITMAP
};
//struct Table {
// int ninput,rflag,fpflag,match;
// double rlo,rhi,fplo,fphi,cut;
// double *rfile,*efile,*ffile;
// double *e2file,*f2file;
// double innersq,delta,invdelta,deltasq6;
// double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
//};
/*struct TableDeviceConst {
typename AT::t_int_2d_randomread tabindex;
typename AT::t_ffloat_1d_randomread innersq,invdelta;
typename AT::t_ffloat_2d_randomread rsq,e,de,f,df;
};*/
//Its faster not to use texture fetch if the number of tables is less than 32!
struct
TableDeviceConst
{
typename
AT
::
t_int_2d
tabindex
;
typename
AT
::
t_ffloat_1d
innersq
,
invdelta
;
typename
AT
::
t_ffloat_2d_randomread
rsq
,
e
,
de
,
f
,
df
;
};
struct
TableDevice
{
typename
AT
::
t_int_2d
tabindex
;
typename
AT
::
t_ffloat_1d
innersq
,
invdelta
;
typename
AT
::
t_ffloat_2d
rsq
,
e
,
de
,
f
,
df
;
};
struct
TableHost
{
HAT
::
t_int_2d
tabindex
;
HAT
::
t_ffloat_1d
innersq
,
invdelta
;
HAT
::
t_ffloat_2d
rsq
,
e
,
de
,
f
,
df
;
};
TableDeviceConst
d_table_const
;
TableDevice
*
d_table
;
TableHost
*
h_table
;
F_FLOAT
m_cutsq
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
void
allocate
();
int
update_table
;
void
create_kokkos_tables
();
KOKKOS_INLINE_FUNCTION
void
getMixingWeights
(
int
,
double
&
,
double
&
,
double
&
,
double
&
)
const
;
typename
AT
::
t_float_1d
d_mixWtSite1old
,
d_mixWtSite2old
,
d_mixWtSite1
,
d_mixWtSite2
;
typename
AT
::
t_x_array_randomread
x
;
typename
AT
::
t_f_array
f
;
typename
AT
::
t_int_1d_randomread
type
;
typename
AT
::
t_efloat_1d
rho
;
typename
HAT
::
t_efloat_1d
h_rho
;
typename
AT
::
t_efloat_1d
uCG
,
uCGnew
;
typename
AT
::
t_float_2d
dvector
;
DAT
::
tdual_efloat_1d
k_eatom
;
DAT
::
tdual_virial_array
k_vatom
;
typename
AT
::
t_efloat_1d
d_eatom
;
typename
AT
::
t_virial_array
d_vatom
;
typename
AT
::
t_neighbors_2d
d_neighbors
;
typename
AT
::
t_int_1d_randomread
d_ilist
;
typename
AT
::
t_int_1d_randomread
d_numneigh
;
DAT
::
tdual_int_scalar
k_error_flag
;
typename
AT
::
tdual_ffloat_2d
k_cutsq
;
typename
AT
::
t_ffloat_2d
d_cutsq
;
int
iswap
;
int
first
;
typename
AT
::
t_int_2d
d_sendlist
;
typename
AT
::
t_xfloat_1d_um
v_buf
;
friend
void
pair_virial_fdotr_compute
<
PairMultiLucyRXKokkos
>
(
PairMultiLucyRXKokkos
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso)
Self-explanatory
E: Density < table inner cutoff
The local density inner is smaller than the inner cutoff
E: Density > table inner cutoff
The local density inner is greater than the inner cutoff
E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx
Self-explanatory
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Unknown table style in pair_style command
Self-explanatory
E: Illegal number of pair table entries
There must be at least 2 table entries.
E: Illegal pair_coeff command
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: PairMultiLucyRXKokkos requires a fix rx command
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Invalid pair table length
Length of read-in pair table is invalid
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Invalid keyword in pair table parameters
Keyword used in list of table parameters is not recognized.
E: Pair table parameters did not set N
List of pair table parameters must include N setting.
*/
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