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rLAMMPS lammps
main.cpp
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/*
//@HEADER
// ************************************************************************
//
// Kokkos v. 2.0
// Copyright (2014) Sandia Corporation
//
// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
// the U.S. Government retains certain rights in this software.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// 1. Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
//
// 2. Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// 3. Neither the name of the Corporation nor the names of the
// contributors may be used to endorse or promote products derived from
// this software without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov)
//
// ************************************************************************
//@HEADER
*/
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "system.h"
int
create_system
(
System
&
system
,
int
nx
,
int
ny
,
int
nz
,
double
rho
);
int
neigh_setup
(
System
&
system
);
int
neigh_build
(
System
&
system
);
double2
force
(
System
&
system
,
int
evflag
);
/* simple MD Skeleton which
* - constructs a simple FCC lattice,
* - computes a neighborlist
* - compute LJ-Force kernel a number of times
*/
int
main
(
int
argc
,
char
**
argv
)
{
printf
(
"Running MD Skeleton
\n
"
);
/* Thread numbers for Host */
int
num_threads
=
1
;
int
teams
=
1
;
int
device
=
0
;
// Default device for GPU runs
/* avoid unused variable warnings */
(
void
)
num_threads
;
(
void
)
teams
;
(
void
)
device
;
/* Default value for number of force calculations */
int
iter
=
100
;
/* Default value for system size (4*nx*ny*nz atoms)
* nx, ny and nz are set to system_size if not specififed on commandline */
int
system_size
=
20
;
int
nx
=
-
1
;
int
ny
=
-
1
;
int
nz
=
-
1
;
int
neighbor_size
=
1
;
// Default bin size for neighbor list construction
double
rho
=
0.8442
;
// Number density of the system
double
delta
=
0
;
// Scaling factor for random offsets of atom positions
/* read in command-line arguments */
for
(
int
i
=
0
;
i
<
argc
;
i
++
)
{
if
((
strcmp
(
argv
[
i
],
"-t"
)
==
0
)
||
(
strcmp
(
argv
[
i
],
"--num_threads"
)
==
0
))
{
num_threads
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"--teams"
)
==
0
))
{
teams
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-d"
)
==
0
)
||
(
strcmp
(
argv
[
i
],
"--device"
)
==
0
))
{
device
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"--delta"
)
==
0
))
{
delta
=
atof
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-i"
)
==
0
)
||
(
strcmp
(
argv
[
i
],
"--iter"
)
==
0
))
{
iter
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-rho"
)
==
0
))
{
rho
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-s"
)
==
0
)
||
(
strcmp
(
argv
[
i
],
"--size"
)
==
0
))
{
system_size
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-nx"
)
==
0
))
{
nx
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-ny"
)
==
0
))
{
ny
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-nz"
)
==
0
))
{
nz
=
atoi
(
argv
[
++
i
]);
continue
;
}
if
((
strcmp
(
argv
[
i
],
"-b"
)
==
0
)
||
(
strcmp
(
argv
[
i
],
"--neigh_bins"
)
==
0
))
{
neighbor_size
=
atoi
(
argv
[
++
i
]);
continue
;
}
}
if
(
nx
<
0
)
nx
=
system_size
;
if
(
ny
<
0
)
ny
=
system_size
;
if
(
nz
<
0
)
nz
=
system_size
;
printf
(
"-> Init Device
\n
"
);
#if defined( KOKKOS_HAVE_CUDA )
Kokkos
::
HostSpace
::
execution_space
::
initialize
(
teams
*
num_threads
);
Kokkos
::
Cuda
::
SelectDevice
select_device
(
device
);
Kokkos
::
Cuda
::
initialize
(
select_device
);
#elif defined( KOKKOS_HAVE_OPENMP )
Kokkos
::
OpenMP
::
initialize
(
teams
*
num_threads
);
#elif defined( KOKKOS_HAVE_PTHREAD )
Kokkos
::
Threads
::
initialize
(
teams
*
num_threads
);
#endif
System
system
;
system
.
neigh_cut
=
2.8
;
system
.
force_cut
=
2.5
;
system
.
force_cutsq
=
system
.
force_cut
*
system
.
force_cut
;
system
.
delta
=
delta
;
printf
(
"-> Build system
\n
"
);
create_system
(
system
,
nx
,
ny
,
nz
,
rho
);
printf
(
"-> Created %i atoms and %i ghost atoms
\n
"
,
system
.
nlocal
,
system
.
nghost
);
system
.
nbinx
=
system
.
box
.
xprd
/
neighbor_size
+
1
;
system
.
nbiny
=
system
.
box
.
yprd
/
neighbor_size
+
1
;
system
.
nbinz
=
system
.
box
.
zprd
/
neighbor_size
+
1
;
printf
(
"-> Building Neighborlist
\n
"
);
neigh_setup
(
system
);
neigh_build
(
system
);
double2
ev
=
force
(
system
,
1
);
printf
(
"-> Calculate Energy: %f Virial: %f
\n
"
,
ev
.
x
,
ev
.
y
);
printf
(
"-> Running %i force calculations
\n
"
,
iter
);
Kokkos
::
Impl
::
Timer
timer
;
for
(
int
i
=
0
;
i
<
iter
;
i
++
)
{
force
(
system
,
0
);
}
double
time
=
timer
.
seconds
();
printf
(
"Time: %e s for %i iterations with %i atoms
\n
"
,
time
,
iter
,
system
.
nlocal
);
execution_space
::
finalize
();
}
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