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verlet_kokkos.cpp
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rLAMMPS lammps
verlet_kokkos.cpp
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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.
------------------------------------------------------------------------- */
#include <string.h>
#include "verlet_kokkos.h"
#include "neighbor.h"
#include "domain.h"
#include "comm.h"
#include "atom.h"
#include "atom_kokkos.h"
#include "atom_masks.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "output.h"
#include "update.h"
#include "modify.h"
#include "compute.h"
#include "fix.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
#include <ctime>
using
namespace
LAMMPS_NS
;
template
<
class
ViewA
,
class
ViewB
>
struct
ForceAdder
{
ViewA
a
;
ViewB
b
;
ForceAdder
(
const
ViewA
&
a_
,
const
ViewB
&
b_
)
:
a
(
a_
),
b
(
b_
)
{}
KOKKOS_INLINE_FUNCTION
void
operator
()
(
const
int
&
i
)
const
{
a
(
i
,
0
)
+=
b
(
i
,
0
);
a
(
i
,
1
)
+=
b
(
i
,
1
);
a
(
i
,
2
)
+=
b
(
i
,
2
);
}
};
/* ---------------------------------------------------------------------- */
VerletKokkos
::
VerletKokkos
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Verlet
(
lmp
,
narg
,
arg
)
{
atomKK
=
(
AtomKokkos
*
)
atom
;
}
/* ----------------------------------------------------------------------
setup before run
------------------------------------------------------------------------- */
void
VerletKokkos
::
setup
(
int
flag
)
{
if
(
comm
->
me
==
0
&&
screen
)
{
fprintf
(
screen
,
"Setting up Verlet run ...
\n
"
);
if
(
flag
)
{
fprintf
(
screen
,
" Unit style : %s
\n
"
,
update
->
unit_style
);
fprintf
(
screen
,
" Current step : "
BIGINT_FORMAT
"
\n
"
,
update
->
ntimestep
);
fprintf
(
screen
,
" Time step : %g
\n
"
,
update
->
dt
);
timer
->
print_timeout
(
screen
);
}
}
update
->
setupflag
=
1
;
lmp
->
kokkos
->
auto_sync
=
0
;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
atomKK
->
sync
(
Host
,
ALL_MASK
);
atomKK
->
modified
(
Host
,
ALL_MASK
);
atomKK
->
setup
();
modify
->
setup_pre_exchange
();
// debug
atomKK
->
sync
(
Host
,
ALL_MASK
);
atomKK
->
modified
(
Host
,
ALL_MASK
);
if
(
triclinic
)
domain
->
x2lamda
(
atomKK
->
nlocal
);
domain
->
pbc
();
atomKK
->
sync
(
Host
,
ALL_MASK
);
domain
->
reset_box
();
comm
->
setup
();
if
(
neighbor
->
style
)
neighbor
->
setup_bins
();
comm
->
exchange
();
if
(
atomKK
->
sortfreq
>
0
)
atomKK
->
sort
();
comm
->
borders
();
if
(
triclinic
)
domain
->
lamda2x
(
atomKK
->
nlocal
+
atomKK
->
nghost
);
atomKK
->
sync
(
Host
,
ALL_MASK
);
domain
->
image_check
();
domain
->
box_too_small_check
();
modify
->
setup_pre_neighbor
();
atomKK
->
modified
(
Host
,
ALL_MASK
);
neighbor
->
build
();
neighbor
->
ncalls
=
0
;
// compute all forces
ev_set
(
update
->
ntimestep
);
force_clear
();
modify
->
setup_pre_force
(
vflag
);
if
(
pair_compute_flag
)
{
atomKK
->
sync
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_read
);
force
->
pair
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_modify
);
timer
->
stamp
(
Timer
::
PAIR
);
}
else
if
(
force
->
pair
)
force
->
pair
->
compute_dummy
(
eflag
,
vflag
);
if
(
atomKK
->
molecular
)
{
if
(
force
->
bond
)
{
atomKK
->
sync
(
force
->
bond
->
execution_space
,
force
->
bond
->
datamask_read
);
force
->
bond
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
bond
->
execution_space
,
force
->
bond
->
datamask_modify
);
}
if
(
force
->
angle
)
{
atomKK
->
sync
(
force
->
angle
->
execution_space
,
force
->
angle
->
datamask_read
);
force
->
angle
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
angle
->
execution_space
,
force
->
angle
->
datamask_modify
);
}
if
(
force
->
dihedral
)
{
atomKK
->
sync
(
force
->
dihedral
->
execution_space
,
force
->
dihedral
->
datamask_read
);
force
->
dihedral
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
dihedral
->
execution_space
,
force
->
dihedral
->
datamask_modify
);
}
if
(
force
->
improper
)
{
atomKK
->
sync
(
force
->
improper
->
execution_space
,
force
->
improper
->
datamask_read
);
force
->
improper
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
improper
->
execution_space
,
force
->
improper
->
datamask_modify
);
}
timer
->
stamp
(
Timer
::
BOND
);
}
if
(
force
->
kspace
)
{
force
->
kspace
->
setup
();
if
(
kspace_compute_flag
)
{
atomKK
->
sync
(
force
->
kspace
->
execution_space
,
force
->
kspace
->
datamask_read
);
force
->
kspace
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
kspace
->
execution_space
,
force
->
kspace
->
datamask_modify
);
timer
->
stamp
(
Timer
::
KSPACE
);
}
else
force
->
kspace
->
compute_dummy
(
eflag
,
vflag
);
}
if
(
force
->
newton
)
comm
->
reverse_comm
();
modify
->
setup
(
vflag
);
output
->
setup
(
flag
);
lmp
->
kokkos
->
auto_sync
=
1
;
update
->
setupflag
=
1
;
}
/* ----------------------------------------------------------------------
setup without output
flag = 0 = just force calculation
flag = 1 = reneighbor and force calculation
------------------------------------------------------------------------- */
void
VerletKokkos
::
setup_minimal
(
int
flag
)
{
update
->
setupflag
=
1
;
lmp
->
kokkos
->
auto_sync
=
0
;
// setup domain, communication and neighboring
// acquire ghosts
// build neighbor lists
if
(
flag
)
{
atomKK
->
sync
(
Host
,
ALL_MASK
);
atomKK
->
modified
(
Host
,
ALL_MASK
);
modify
->
setup_pre_exchange
();
// debug
atomKK
->
sync
(
Host
,
ALL_MASK
);
atomKK
->
modified
(
Host
,
ALL_MASK
);
if
(
triclinic
)
domain
->
x2lamda
(
atomKK
->
nlocal
);
domain
->
pbc
();
atomKK
->
sync
(
Host
,
ALL_MASK
);
domain
->
reset_box
();
comm
->
setup
();
if
(
neighbor
->
style
)
neighbor
->
setup_bins
();
comm
->
exchange
();
comm
->
borders
();
if
(
triclinic
)
domain
->
lamda2x
(
atomKK
->
nlocal
+
atomKK
->
nghost
);
atomKK
->
sync
(
Host
,
ALL_MASK
);
domain
->
image_check
();
domain
->
box_too_small_check
();
modify
->
setup_pre_neighbor
();
atomKK
->
modified
(
Host
,
ALL_MASK
);
neighbor
->
build
();
neighbor
->
ncalls
=
0
;
}
// compute all forces
ev_set
(
update
->
ntimestep
);
force_clear
();
modify
->
setup_pre_force
(
vflag
);
if
(
pair_compute_flag
)
{
atomKK
->
sync
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_read
);
force
->
pair
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_modify
);
timer
->
stamp
(
Timer
::
PAIR
);
}
else
if
(
force
->
pair
)
force
->
pair
->
compute_dummy
(
eflag
,
vflag
);
if
(
atomKK
->
molecular
)
{
if
(
force
->
bond
)
{
atomKK
->
sync
(
force
->
bond
->
execution_space
,
force
->
bond
->
datamask_read
);
force
->
bond
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
bond
->
execution_space
,
force
->
bond
->
datamask_modify
);
}
if
(
force
->
angle
)
{
atomKK
->
sync
(
force
->
angle
->
execution_space
,
force
->
angle
->
datamask_read
);
force
->
angle
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
angle
->
execution_space
,
force
->
angle
->
datamask_modify
);
}
if
(
force
->
dihedral
)
{
atomKK
->
sync
(
force
->
dihedral
->
execution_space
,
force
->
dihedral
->
datamask_read
);
force
->
dihedral
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
dihedral
->
execution_space
,
force
->
dihedral
->
datamask_modify
);
}
if
(
force
->
improper
)
{
atomKK
->
sync
(
force
->
improper
->
execution_space
,
force
->
improper
->
datamask_read
);
force
->
improper
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
improper
->
execution_space
,
force
->
improper
->
datamask_modify
);
}
timer
->
stamp
(
Timer
::
BOND
);
}
if
(
force
->
kspace
)
{
force
->
kspace
->
setup
();
if
(
kspace_compute_flag
)
{
atomKK
->
sync
(
force
->
kspace
->
execution_space
,
force
->
kspace
->
datamask_read
);
force
->
kspace
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
kspace
->
execution_space
,
force
->
kspace
->
datamask_modify
);
timer
->
stamp
(
Timer
::
KSPACE
);
}
else
force
->
kspace
->
compute_dummy
(
eflag
,
vflag
);
}
if
(
force
->
newton
)
comm
->
reverse_comm
();
modify
->
setup
(
vflag
);
lmp
->
kokkos
->
auto_sync
=
1
;
update
->
setupflag
=
0
;
}
/* ----------------------------------------------------------------------
run for N steps
------------------------------------------------------------------------- */
void
VerletKokkos
::
run
(
int
n
)
{
bigint
ntimestep
;
int
nflag
,
sortflag
;
int
n_post_integrate
=
modify
->
n_post_integrate
;
int
n_pre_exchange
=
modify
->
n_pre_exchange
;
int
n_pre_neighbor
=
modify
->
n_pre_neighbor
;
int
n_pre_force
=
modify
->
n_pre_force
;
int
n_post_force
=
modify
->
n_post_force
;
int
n_end_of_step
=
modify
->
n_end_of_step
;
lmp
->
kokkos
->
auto_sync
=
0
;
if
(
atomKK
->
sortfreq
>
0
)
sortflag
=
1
;
else
sortflag
=
0
;
f_merge_copy
=
DAT
::
t_f_array
(
"VerletKokkos::f_merge_copy"
,
atomKK
->
k_f
.
dimension_0
());
static
double
time
=
0.0
;
atomKK
->
sync
(
Device
,
ALL_MASK
);
Kokkos
::
Impl
::
Timer
ktimer
;
timer
->
init_timeout
();
for
(
int
i
=
0
;
i
<
n
;
i
++
)
{
if
(
timer
->
check_timeout
(
i
))
{
update
->
nsteps
=
i
;
break
;
}
ntimestep
=
++
update
->
ntimestep
;
ev_set
(
ntimestep
);
// initial time integration
ktimer
.
reset
();
timer
->
stamp
();
modify
->
initial_integrate
(
vflag
);
time
+=
ktimer
.
seconds
();
if
(
n_post_integrate
)
modify
->
post_integrate
();
timer
->
stamp
(
Timer
::
MODIFY
);
// regular communication vs neighbor list rebuild
nflag
=
neighbor
->
decide
();
if
(
nflag
==
0
)
{
timer
->
stamp
();
comm
->
forward_comm
();
timer
->
stamp
(
Timer
::
COMM
);
}
else
{
// added debug
//atomKK->sync(Host,ALL_MASK);
//atomKK->modified(Host,ALL_MASK);
if
(
n_pre_exchange
)
{
timer
->
stamp
();
modify
->
pre_exchange
();
timer
->
stamp
(
Timer
::
MODIFY
);
}
// debug
//atomKK->sync(Host,ALL_MASK);
//atomKK->modified(Host,ALL_MASK);
if
(
triclinic
)
domain
->
x2lamda
(
atomKK
->
nlocal
);
domain
->
pbc
();
if
(
domain
->
box_change
)
{
domain
->
reset_box
();
comm
->
setup
();
if
(
neighbor
->
style
)
neighbor
->
setup_bins
();
}
timer
->
stamp
();
// added debug
//atomKK->sync(Device,ALL_MASK);
//atomKK->modified(Device,ALL_MASK);
comm
->
exchange
();
if
(
sortflag
&&
ntimestep
>=
atomKK
->
nextsort
)
atomKK
->
sort
();
comm
->
borders
();
// added debug
//atomKK->sync(Host,ALL_MASK);
//atomKK->modified(Host,ALL_MASK);
if
(
triclinic
)
domain
->
lamda2x
(
atomKK
->
nlocal
+
atomKK
->
nghost
);
timer
->
stamp
(
Timer
::
COMM
);
if
(
n_pre_neighbor
)
{
modify
->
pre_neighbor
();
timer
->
stamp
(
Timer
::
MODIFY
);
}
neighbor
->
build
();
timer
->
stamp
(
Timer
::
NEIGH
);
}
// force computations
// important for pair to come before bonded contributions
// since some bonded potentials tally pairwise energy/virial
// and Pair:ev_tally() needs to be called before any tallying
force_clear
();
timer
->
stamp
();
if
(
n_pre_force
)
{
modify
->
pre_force
(
vflag
);
timer
->
stamp
(
Timer
::
MODIFY
);
}
bool
execute_on_host
=
false
;
unsigned
int
datamask_read_device
=
0
;
unsigned
int
datamask_modify_device
=
0
;
unsigned
int
datamask_read_host
=
0
;
if
(
pair_compute_flag
)
{
if
(
force
->
pair
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
pair
->
datamask_read
;
datamask_modify_device
|=
force
->
pair
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
pair
->
datamask_read
;
datamask_modify_device
|=
force
->
pair
->
datamask_modify
;
}
}
if
(
atomKK
->
molecular
&&
force
->
bond
)
{
if
(
force
->
bond
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
bond
->
datamask_read
;
datamask_modify_device
|=
force
->
bond
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
bond
->
datamask_read
;
datamask_modify_device
|=
force
->
bond
->
datamask_modify
;
}
}
if
(
atomKK
->
molecular
&&
force
->
angle
)
{
if
(
force
->
angle
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
angle
->
datamask_read
;
datamask_modify_device
|=
force
->
angle
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
angle
->
datamask_read
;
datamask_modify_device
|=
force
->
angle
->
datamask_modify
;
}
}
if
(
atomKK
->
molecular
&&
force
->
dihedral
)
{
if
(
force
->
dihedral
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
dihedral
->
datamask_read
;
datamask_modify_device
|=
force
->
dihedral
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
dihedral
->
datamask_read
;
datamask_modify_device
|=
force
->
dihedral
->
datamask_modify
;
}
}
if
(
atomKK
->
molecular
&&
force
->
improper
)
{
if
(
force
->
improper
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
improper
->
datamask_read
;
datamask_modify_device
|=
force
->
improper
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
improper
->
datamask_read
;
datamask_modify_device
|=
force
->
improper
->
datamask_modify
;
}
}
if
(
kspace_compute_flag
)
{
if
(
force
->
kspace
->
execution_space
==
Host
)
{
execute_on_host
=
true
;
datamask_read_host
|=
force
->
kspace
->
datamask_read
;
datamask_modify_device
|=
force
->
kspace
->
datamask_modify
;
}
else
{
datamask_read_device
|=
force
->
kspace
->
datamask_read
;
datamask_modify_device
|=
force
->
kspace
->
datamask_modify
;
}
}
if
(
pair_compute_flag
)
{
atomKK
->
sync
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_read
);
atomKK
->
sync
(
force
->
pair
->
execution_space
,
~
(
~
force
->
pair
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
Kokkos
::
Impl
::
Timer
ktimer
;
force
->
pair
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
pair
->
execution_space
,
force
->
pair
->
datamask_modify
);
atomKK
->
modified
(
force
->
pair
->
execution_space
,
~
(
~
force
->
pair
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
timer
->
stamp
(
Timer
::
PAIR
);
}
if
(
execute_on_host
)
{
if
(
pair_compute_flag
&&
force
->
pair
->
datamask_modify
!=
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
))
Kokkos
::
fence
();
atomKK
->
sync_overlapping_device
(
Host
,
~
(
~
datamask_read_host
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
if
(
pair_compute_flag
&&
force
->
pair
->
execution_space
!=
Host
)
{
Kokkos
::
deep_copy
(
LMPHostType
(),
atomKK
->
k_f
.
h_view
,
0.0
);
}
}
if
(
atomKK
->
molecular
)
{
if
(
force
->
bond
)
{
atomKK
->
sync
(
force
->
bond
->
execution_space
,
~
(
~
force
->
bond
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
force
->
bond
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
bond
->
execution_space
,
~
(
~
force
->
bond
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
}
if
(
force
->
angle
)
{
atomKK
->
sync
(
force
->
angle
->
execution_space
,
~
(
~
force
->
angle
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
force
->
angle
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
angle
->
execution_space
,
~
(
~
force
->
angle
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
}
if
(
force
->
dihedral
)
{
atomKK
->
sync
(
force
->
dihedral
->
execution_space
,
~
(
~
force
->
dihedral
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
force
->
dihedral
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
dihedral
->
execution_space
,
~
(
~
force
->
dihedral
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
}
if
(
force
->
improper
)
{
atomKK
->
sync
(
force
->
improper
->
execution_space
,
~
(
~
force
->
improper
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
force
->
improper
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
improper
->
execution_space
,
~
(
~
force
->
improper
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
}
timer
->
stamp
(
Timer
::
BOND
);
}
if
(
kspace_compute_flag
)
{
atomKK
->
sync
(
force
->
kspace
->
execution_space
,
~
(
~
force
->
kspace
->
datamask_read
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
force
->
kspace
->
compute
(
eflag
,
vflag
);
atomKK
->
modified
(
force
->
kspace
->
execution_space
,
~
(
~
force
->
kspace
->
datamask_modify
|
(
F_MASK
|
ENERGY_MASK
|
VIRIAL_MASK
)));
timer
->
stamp
(
Timer
::
KSPACE
);
}
if
(
execute_on_host
&&
!
std
::
is_same
<
LMPHostType
,
LMPDeviceType
>::
value
)
{
if
(
f_merge_copy
.
dimension_0
()
<
atomKK
->
k_f
.
dimension_0
())
{
f_merge_copy
=
DAT
::
t_f_array
(
"VerletKokkos::f_merge_copy"
,
atomKK
->
k_f
.
dimension_0
());
}
f
=
atomKK
->
k_f
.
d_view
;
Kokkos
::
deep_copy
(
LMPHostType
(),
f_merge_copy
,
atomKK
->
k_f
.
h_view
);
Kokkos
::
parallel_for
(
atomKK
->
k_f
.
dimension_0
(),
ForceAdder
<
DAT
::
t_f_array
,
DAT
::
t_f_array
>
(
atomKK
->
k_f
.
d_view
,
f_merge_copy
));
atomKK
->
k_f
.
modified_host
()
=
0
;
// special case
atomKK
->
k_f
.
modify
<
LMPDeviceType
>
();
}
// reverse communication of forces
if
(
force
->
newton
)
comm
->
reverse_comm
();
timer
->
stamp
(
Timer
::
COMM
);
// force modifications, final time integration, diagnostics
if
(
n_post_force
)
modify
->
post_force
(
vflag
);
modify
->
final_integrate
();
if
(
n_end_of_step
)
modify
->
end_of_step
();
timer
->
stamp
(
Timer
::
MODIFY
);
// all output
if
(
ntimestep
==
output
->
next
)
{
atomKK
->
sync
(
Host
,
ALL_MASK
);
timer
->
stamp
();
output
->
write
(
ntimestep
);
timer
->
stamp
(
Timer
::
OUTPUT
);
}
}
atomKK
->
sync
(
Host
,
ALL_MASK
);
lmp
->
kokkos
->
auto_sync
=
1
;
}
/* ----------------------------------------------------------------------
clear force on own & ghost atoms
clear other arrays as needed
------------------------------------------------------------------------- */
void
VerletKokkos
::
force_clear
()
{
int
i
;
if
(
external_force_clear
)
return
;
// clear force on all particles
// if either newton flag is set, also include ghosts
// when using threads always clear all forces.
if
(
neighbor
->
includegroup
==
0
)
{
int
nall
;
if
(
force
->
newton
)
nall
=
atomKK
->
nlocal
+
atomKK
->
nghost
;
else
nall
=
atomKK
->
nlocal
;
size_t
nbytes
=
sizeof
(
double
)
*
nall
;
if
(
nbytes
)
{
if
(
atomKK
->
k_f
.
modified_host
()
>
atomKK
->
k_f
.
modified_device
())
{
memset_kokkos
(
atomKK
->
k_f
.
view
<
LMPHostType
>
());
atomKK
->
modified
(
Host
,
F_MASK
);
atomKK
->
sync
(
Device
,
F_MASK
);
}
else
{
memset_kokkos
(
atomKK
->
k_f
.
view
<
LMPDeviceType
>
());
atomKK
->
modified
(
Device
,
F_MASK
);
}
if
(
torqueflag
)
memset
(
&
(
atomKK
->
torque
[
0
][
0
]),
0
,
3
*
nbytes
);
}
// neighbor includegroup flag is set
// clear force only on initial nfirst particles
// if either newton flag is set, also include ghosts
}
else
{
int
nall
=
atomKK
->
nfirst
;
if
(
atomKK
->
k_f
.
modified_host
()
>
atomKK
->
k_f
.
modified_device
())
{
memset_kokkos
(
atomKK
->
k_f
.
view
<
LMPHostType
>
());
atomKK
->
modified
(
Host
,
F_MASK
);
}
else
{
memset_kokkos
(
atomKK
->
k_f
.
view
<
LMPDeviceType
>
());
atomKK
->
modified
(
Device
,
F_MASK
);
}
if
(
torqueflag
)
{
double
**
torque
=
atomKK
->
torque
;
for
(
i
=
0
;
i
<
nall
;
i
++
)
{
torque
[
i
][
0
]
=
0.0
;
torque
[
i
][
1
]
=
0.0
;
torque
[
i
][
2
]
=
0.0
;
}
}
if
(
force
->
newton
)
{
nall
=
atomKK
->
nlocal
+
atomKK
->
nghost
;
if
(
torqueflag
)
{
double
**
torque
=
atomKK
->
torque
;
for
(
i
=
atomKK
->
nlocal
;
i
<
nall
;
i
++
)
{
torque
[
i
][
0
]
=
0.0
;
torque
[
i
][
1
]
=
0.0
;
torque
[
i
][
2
]
=
0.0
;
}
}
}
}
}
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