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fix_shardlow_kokkos.h
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rLAMMPS lammps
fix_shardlow_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
(
shardlow
/
kk
,
FixShardlowKokkos
<
LMPDeviceType
>
)
FixStyle
(
shardlow
/
kk
/
device
,
FixShardlowKokkos
<
LMPDeviceType
>
)
FixStyle
(
shardlow
/
kk
/
host
,
FixShardlowKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_FIX_SHARDLOW_KOKKOS_H
#define LMP_FIX_SHARDLOW_KOKKOS_H
#include "float.h"
#include "fix_shardlow.h"
#include "kokkos_type.h"
#include "neigh_list_kokkos.h"
#include "pair_dpd_fdt_energy_kokkos.h"
namespace
LAMMPS_NS
{
template
<
class
DeviceType
>
class
FixShardlowKokkos
:
public
FixShardlow
{
public:
typedef
ArrayTypes
<
DeviceType
>
AT
;
NeighListKokkos
<
DeviceType
>
*
k_list
;
// The SSA specific neighbor list
FixShardlowKokkos
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixShardlowKokkos
();
int
setmask
();
virtual
void
init
();
virtual
void
init_list
(
int
,
class
NeighList
*
);
virtual
void
initial_integrate
(
int
);
void
setup_pre_neighbor
();
void
pre_neighbor
();
double
memory_usage
();
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
*
);
struct
params_ssa
{
KOKKOS_INLINE_FUNCTION
params_ssa
(){
cutinv
=
FLT_MAX
;
halfsigma
=
0
;
kappa
=
0
;
alpha
=
0
;};
KOKKOS_INLINE_FUNCTION
params_ssa
(
int
i
){
cutinv
=
FLT_MAX
;
halfsigma
=
0
;
kappa
=
0
;
alpha
=
0
;};
F_FLOAT
cutinv
,
halfsigma
,
kappa
,
alpha
;
};
#ifdef DEBUG_PAIR_CT
typename
AT
::
t_int_2d
d_counters
;
typename
HAT
::
t_int_2d
h_counters
;
typename
AT
::
t_int_1d
d_hist
;
typename
HAT
::
t_int_1d
h_hist
;
#endif
protected:
// class PairDPDfdt *pairDPD;
PairDPDfdtEnergyKokkos
<
DeviceType
>
*
k_pairDPDE
;
int
maxRNG
;
#ifdef DPD_USE_RAN_MARS
class
RanMars
**
pp_random
;
#elif defined(DPD_USE_Random_XorShift1024)
Kokkos
::
Random_XorShift1024_Pool
<
DeviceType
>
rand_pool
;
typedef
typename
Kokkos
::
Random_XorShift1024_Pool
<
DeviceType
>::
generator_type
rand_type
;
#else
Kokkos
::
Random_XorShift64_Pool
<
DeviceType
>
rand_pool
;
typedef
typename
Kokkos
::
Random_XorShift64_Pool
<
DeviceType
>::
generator_type
rand_type
;
#endif
Kokkos
::
DualView
<
params_ssa
**
,
Kokkos
::
LayoutRight
,
DeviceType
>
k_params
;
typename
Kokkos
::
DualView
<
params_ssa
**
,
Kokkos
::
LayoutRight
,
DeviceType
>::
t_dev_const_um
params
;
// hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
params_ssa
m_params
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
F_FLOAT
m_cutsq
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cutsq
;
typename
DAT
::
tdual_v_array
k_v_t0
;
// typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host)
typename
HAT
::
t_v_array
h_v_t0
;
typename
AT
::
t_x_array
x
;
typename
AT
::
t_v_array
v
;
typename
HAT
::
t_v_array
h_v
;
typename
AT
::
t_efloat_1d
uCond
,
uMech
;
typename
HAT
::
t_efloat_1d
h_uCond
,
h_uMech
;
typename
AT
::
t_int_1d
type
;
bool
massPerI
;
typename
AT
::
t_float_1d_randomread
masses
;
typename
AT
::
t_efloat_1d
dpdTheta
;
double
dtsqrt
;
// = sqrt(update->dt);
int
ghostmax
;
int
nlocal
,
nghost
;
typename
AT
::
t_neighbors_2d
d_neighbors
;
typename
AT
::
t_int_1d_randomread
d_ilist
,
d_numneigh
;
int
ssa_phaseCt
;
typename
AT
::
t_int_1d
ssa_phaseLen
;
typename
AT
::
t_int_2d
ssa_itemLoc
,
ssa_itemLen
;
int
ssa_gphaseCt
;
typename
AT
::
t_int_1d
ssa_gphaseLen
;
typename
AT
::
t_int_2d
ssa_gitemLoc
,
ssa_gitemLen
;
// template<bool STACKPARAMS>
// void ssa_update_dpd(int, int); // Constant Temperature
template
<
bool
STACKPARAMS
>
KOKKOS_INLINE_FUNCTION
void
ssa_update_dpde
(
int
,
int
,
int
);
// Constant Energy
};
}
#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: Must use dpd/fdt pair_style with fix shardlow
Self-explanatory.
E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow
E: A deterministic integrator must be specified after fix shardlow in input
file (e.g. fix nve or fix nph).
Self-explanatory.
E: Cannot use constant temperature integration routines with DPD
Self-explanatory. Must use deterministic integrators such as nve or nph
E: Fix shardlow does not yet support triclinic geometries
Self-explanatory.
E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
reduce the number of processors requested, or change the cutoff/skin
The Shardlow splitting algorithm requires the size of the sub-domain lengths
to be are larger than twice the cutoff+skin. Generally, the domain decomposition
is dependant on the number of processors requested.
*/
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