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fix_eos_table_rx_kokkos.h
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rLAMMPS lammps
fix_eos_table_rx_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
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
(
eos
/
table
/
rx
/
kk
,
FixEOStableRXKokkos
<
LMPDeviceType
>
)
FixStyle
(
eos
/
table
/
rx
/
kk
/
device
,
FixEOStableRXKokkos
<
LMPDeviceType
>
)
FixStyle
(
eos
/
table
/
rx
/
kk
/
host
,
FixEOStableRXKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H
#define LMP_FIX_EOS_TABLE_RX_KOKKOS_H
#include "fix_eos_table_rx.h"
#include "kokkos_type.h"
namespace
LAMMPS_NS
{
struct
TagFixEOStableRXInit
{};
struct
TagFixEOStableRXSetup
{};
struct
TagFixEOStableRXTemperatureLookup
{};
struct
TagFixEOStableRXTemperatureLookup2
{};
template
<
class
DeviceType
>
class
FixEOStableRXKokkos
:
public
FixEOStableRX
{
public:
typedef
DeviceType
device_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typedef
EV_FLOAT
value_type
;
FixEOStableRXKokkos
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixEOStableRXKokkos
();
void
setup
(
int
);
void
init
();
void
post_integrate
();
void
end_of_step
();
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagFixEOStableRXInit
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagFixEOStableRXSetup
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagFixEOStableRXTemperatureLookup
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagFixEOStableRXTemperatureLookup2
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
energy_lookup
(
int
,
double
,
double
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
temperature_lookup
(
int
,
double
,
double
&
)
const
;
protected:
//struct Table {
// int ninput;
// double lo,hi;
// double *rfile,*efile;
// double *e2file;
// double delta,invdelta,deltasq6;
// double *r,*e,*de,*e2;
//};
//Table *tables, *tables2;
/*struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_int_1d_randomread lo,hi;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread invdelta;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread r,e,de;
};*/
//Its faster not to use texture fetch if the number of tables is less than 32!
struct
TableDeviceConst
{
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
lo
,
hi
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d
invdelta
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d_randomread
r
,
e
,
de
;
};
struct
TableDevice
{
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
lo
,
hi
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d
invdelta
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
r
,
e
,
de
;
};
struct
TableHost
{
typename
ArrayTypes
<
LMPHostType
>::
t_int_1d
lo
,
hi
;
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_1d
invdelta
;
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_2d
r
,
e
,
de
;
};
TableDeviceConst
d_table_const
;
TableDevice
*
d_table
;
TableHost
*
h_table
;
int
**
tabindex
;
double
boltz
;
void
allocate
();
void
error_check
();
int
update_table
;
void
create_kokkos_tables
();
DAT
::
tdual_float_1d
k_dHf
,
k_energyCorr
,
k_tempCorrCoeff
,
k_moleculeCorrCoeff
;
typename
AT
::
t_float_1d
d_dHf
,
d_energyCorr
,
d_tempCorrCoeff
,
d_moleculeCorrCoeff
;
typename
AT
::
t_int_1d
mask
;
typename
AT
::
t_efloat_1d
uCond
,
uMech
,
uChem
,
uCG
,
uCGnew
,
rho
,
dpdTheta
,
duChem
;
typename
AT
::
t_float_2d
dvector
;
DAT
::
tdual_int_scalar
k_error_flag
;
DAT
::
tdual_int_scalar
k_warning_flag
;
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
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
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: FixEOStableRXKokkos 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 eos/table/rx length
The eos/table/rx table must have more than one entry.
E: eos/table/rx values are not increasing
The equation-of-state must an increasing function
E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
E: Internal temperature <= zero.
Self-explanatory.
E: Cannot open eos table/rx potential file %s
Self-explanatory.
E: Incorrect format in eos table/rx file
Self-explanatory.
E: Cannot open file %s
Self-explanatory.
E: Did not find keyword in table file
Self-explanatory.
E: Illegal fix eos/table/rx command
Incorrect number of arguments specified for the fix eos/table/rx command.
E: Invalid keyword in fix eos/table/rx parameters
Self-explanatory.
E: The number of columns in fix eos/table/rx does not match the number of species.
Self-explanatory. Check format for fix eos/table/rx file.
E: fix eos/table/rx parameters did not set N
The number of table entries was not set in the eos/table/rx file
W: Secant solver did not converge because table bounds were exceeded
The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
E: NaN detected in secant solver.
Self-explanatory.
E: Maxit exceeded in secant solver
The maximum number of interations was exceeded in the secant solver
*/
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