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npair_half_bin_newton_tri_intel.cpp
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Wed, Sep 18, 06:21
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text/x-c++
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Fri, Sep 20, 06:21 (2 d)
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rLAMMPS lammps
npair_half_bin_newton_tri_intel.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "npair_half_bin_newton_tri_intel.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
#include "group.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
NPairHalfBinNewtonTriIntel
::
NPairHalfBinNewtonTriIntel
(
LAMMPS
*
lmp
)
:
NPairIntel
(
lmp
)
{}
/* ----------------------------------------------------------------------
binned neighbor list construction with Newton's 3rd law for triclinic
each owned atom i checks its own bin and other bins in triclinic stencil
every pair stored exactly once by some processor
------------------------------------------------------------------------- */
void
NPairHalfBinNewtonTriIntel
::
build
(
NeighList
*
list
)
{
if
(
nstencil
>
INTEL_MAX_STENCIL
)
error
->
all
(
FLERR
,
"Too many neighbor bins for USER-INTEL package."
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
exclude
)
error
->
all
(
FLERR
,
"Exclusion lists not yet supported for Intel offload"
);
#endif
if
(
_fix
->
precision
()
==
FixIntel
::
PREC_MODE_MIXED
)
hbnti
(
list
,
_fix
->
get_mixed_buffers
());
else
if
(
_fix
->
precision
()
==
FixIntel
::
PREC_MODE_DOUBLE
)
hbnti
(
list
,
_fix
->
get_double_buffers
());
else
hbnti
(
list
,
_fix
->
get_single_buffers
());
_fix
->
stop_watch
(
TIME_HOST_NEIGHBOR
);
}
template
<
class
flt_t
,
class
acc_t
>
void
NPairHalfBinNewtonTriIntel
::
hbnti
(
NeighList
*
list
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
)
{
const
int
nlocal
=
(
includegroup
)
?
atom
->
nfirst
:
atom
->
nlocal
;
list
->
inum
=
nlocal
;
int
host_start
=
_fix
->
host_start_neighbor
();
const
int
off_end
=
_fix
->
offload_end_neighbor
();
#ifdef _LMP_INTEL_OFFLOAD
if
(
off_end
)
grow_stencil
();
if
(
_fix
->
full_host_list
())
host_start
=
0
;
int
offload_noghost
=
_fix
->
offload_noghost
();
#endif
buffers
->
grow_list
(
list
,
atom
->
nlocal
,
comm
->
nthreads
,
off_end
);
int
need_ic
=
0
;
if
(
atom
->
molecular
)
dminimum_image_check
(
need_ic
,
neighbor
->
cutneighmax
,
neighbor
->
cutneighmax
,
neighbor
->
cutneighmax
);
#ifdef _LMP_INTEL_OFFLOAD
if
(
need_ic
)
{
if
(
offload_noghost
)
{
bin_newton
<
flt_t
,
acc_t
,
1
,
1
,
0
,
1
,
0
>
(
1
,
list
,
buffers
,
0
,
off_end
);
bin_newton
<
flt_t
,
acc_t
,
1
,
1
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
,
off_end
);
}
else
{
bin_newton
<
flt_t
,
acc_t
,
0
,
1
,
0
,
1
,
0
>
(
1
,
list
,
buffers
,
0
,
off_end
);
bin_newton
<
flt_t
,
acc_t
,
0
,
1
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
);
}
}
else
{
if
(
offload_noghost
)
{
bin_newton
<
flt_t
,
acc_t
,
1
,
0
,
0
,
1
,
0
>
(
1
,
list
,
buffers
,
0
,
off_end
);
bin_newton
<
flt_t
,
acc_t
,
1
,
0
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
,
off_end
);
}
else
{
bin_newton
<
flt_t
,
acc_t
,
0
,
0
,
0
,
1
,
0
>
(
1
,
list
,
buffers
,
0
,
off_end
);
bin_newton
<
flt_t
,
acc_t
,
0
,
0
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
);
}
}
#else
if
(
need_ic
)
bin_newton
<
flt_t
,
acc_t
,
0
,
1
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
);
else
bin_newton
<
flt_t
,
acc_t
,
0
,
0
,
0
,
1
,
0
>
(
0
,
list
,
buffers
,
host_start
,
nlocal
);
#endif
}
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