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bond_fene_kokkos.h
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rLAMMPS lammps
bond_fene_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 BOND_CLASS
BondStyle
(
fene
/
kk
,
BondFENEKokkos
<
LMPDeviceType
>
)
BondStyle
(
fene
/
kk
/
device
,
BondFENEKokkos
<
LMPDeviceType
>
)
BondStyle
(
fene
/
kk
/
host
,
BondFENEKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_BOND_FENE_KOKKOS_H
#define LMP_BOND_FENE_KOKKOS_H
#include "bond_fene.h"
#include "kokkos_type.h"
namespace
LAMMPS_NS
{
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
struct
TagBondFENECompute
{};
template
<
class
DeviceType
>
class
BondFENEKokkos
:
public
BondFENE
{
public:
typedef
DeviceType
device_type
;
typedef
EV_FLOAT
value_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
BondFENEKokkos
(
class
LAMMPS
*
);
virtual
~
BondFENEKokkos
();
virtual
void
compute
(
int
,
int
);
virtual
void
coeff
(
int
,
char
**
);
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagBondFENECompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagBondFENECompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
)
const
;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void
ev_tally
(
EV_FLOAT
&
ev
,
const
int
&
i
,
const
int
&
j
,
const
F_FLOAT
&
ebond
,
const
F_FLOAT
&
fbond
,
const
F_FLOAT
&
delx
,
const
F_FLOAT
&
dely
,
const
F_FLOAT
&
delz
)
const
;
protected:
class
NeighborKokkos
*
neighborKK
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
x
;
typename
ArrayTypes
<
DeviceType
>::
t_f_array
f
;
typename
ArrayTypes
<
DeviceType
>::
t_int_2d
bondlist
;
DAT
::
tdual_efloat_1d
k_eatom
;
DAT
::
tdual_virial_array
k_vatom
;
DAT
::
t_efloat_1d
d_eatom
;
DAT
::
t_virial_array
d_vatom
;
DAT
::
tdual_int_scalar
k_warning_flag
;
typename
AT
::
t_int_scalar
d_warning_flag
;
HAT
::
t_int_scalar
h_warning_flag
;
DAT
::
tdual_int_scalar
k_error_flag
;
typename
AT
::
t_int_scalar
d_error_flag
;
HAT
::
t_int_scalar
h_error_flag
;
int
nlocal
,
newton_bond
;
int
eflag
,
vflag
;
DAT
::
tdual_ffloat_1d
k_k
;
DAT
::
tdual_ffloat_1d
k_r0
;
DAT
::
tdual_ffloat_1d
k_epsilon
;
DAT
::
tdual_ffloat_1d
k_sigma
;
DAT
::
t_ffloat_1d
d_k
;
DAT
::
t_ffloat_1d
d_r0
;
DAT
::
t_ffloat_1d
d_epsilon
;
DAT
::
t_ffloat_1d
d_sigma
;
virtual
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: FENE bond too long
A FENE bond has stretched dangerously far. It's interaction strength
will be truncated to attempt to prevent the bond from blowing up.
E: Bad FENE bond
Two atoms in a FENE bond have become so far apart that the bond cannot
be computed.
*/
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