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Fri, Oct 18, 14:00
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Sun, Oct 20, 14:00 (2 d)
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rLAMMPS lammps
compute_temp_cuda.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 "mpi.h"
#include <cstdlib>
#include <cstdio>
#include <cstring>
#include "compute_temp_cuda.h"
#include "compute_temp_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "group.h"
#include "error.h"
#include "cuda.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeTempCuda
::
ComputeTempCuda
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
cuda
=
lmp
->
cuda
;
if
(
cuda
==
NULL
)
error
->
all
(
FLERR
,
"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."
);
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal compute temp/cuda command"
);
scalar_flag
=
vector_flag
=
1
;
size_vector
=
6
;
extscalar
=
0
;
extvector
=
1
;
tempflag
=
1
;
vector
=
new
double
[
6
];
cu_t_vector
=
0
;
cu_t_scalar
=
0
;
cudable
=
true
;
}
/* ---------------------------------------------------------------------- */
ComputeTempCuda
::~
ComputeTempCuda
()
{
delete
[]
vector
;
delete
cu_t_vector
;
delete
cu_t_scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputeTempCuda
::
init
()
{
fix_dof
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
nfix
;
i
++
)
fix_dof
+=
modify
->
fix
[
i
]
->
dof
(
igroup
);
dof_compute
();
}
/* ---------------------------------------------------------------------- */
void
ComputeTempCuda
::
dof_compute
()
{
double
natoms
=
group
->
count
(
igroup
);
dof
=
domain
->
dimension
*
natoms
;
dof
-=
extra_dof
+
fix_dof
;
if
(
dof
>
0.0
)
tfactor
=
force
->
mvv2e
/
(
dof
*
force
->
boltz
);
else
tfactor
=
0.0
;
}
/* ---------------------------------------------------------------------- */
double
ComputeTempCuda
::
compute_scalar
()
{
if
(
cuda
->
begin_setup
)
{
if
(
not
cu_t_vector
)
cu_t_vector
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
x
>
(
t_vector
,
6
);
if
(
not
cu_t_scalar
)
cu_t_scalar
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
x
>
(
&
t_scalar
,
1
);
invoked_scalar
=
update
->
ntimestep
;
Cuda_ComputeTempCuda_Scalar
(
&
cuda
->
shared_data
,
groupbit
,(
ENERGY_FLOAT
*
)
cu_t_scalar
->
dev_data
());
cu_t_scalar
->
download
();
}
else
{
invoked_scalar
=
update
->
ntimestep
;
double
**
v
=
atom
->
v
;
double
*
mass
=
atom
->
mass
;
double
*
rmass
=
atom
->
rmass
;
int
*
type
=
atom
->
type
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
t
=
0.0
;
if
(
rmass
)
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
t
+=
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
])
*
rmass
[
i
];
}
else
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
t
+=
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
])
*
mass
[
type
[
i
]];
}
t_scalar
=
t
;
}
MPI_Allreduce
(
&
t_scalar
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
if
(
dynamic
)
dof_compute
();
scalar
*=
tfactor
;
if
(
scalar
>
1e15
)
{
cuda
->
cu_v
->
download
();
cuda
->
cu_x
->
download
();
cuda
->
cu_type
->
download
();
double
**
v
=
atom
->
v
;
double
**
x
=
atom
->
x
;
printf
(
"Out of v-range atoms:
\n
"
);
for
(
int
i
=
0
;
i
<
atom
->
nlocal
;
i
++
)
if
((
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
])
>
1e5
)
printf
(
"%i %i // %lf %lf %lf // %lf %lf %lf
\n
"
,
atom
->
tag
[
i
],
atom
->
type
[
i
],
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
],
v
[
i
][
0
],
v
[
i
][
1
],
v
[
i
][
2
]);
error
->
all
(
FLERR
,
"Temperature out of range. Simulations will be abortet.
\n
"
);
}
return
scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputeTempCuda
::
compute_vector
()
{
int
i
;
if
(
cuda
->
begin_setup
)
{
if
(
not
cu_t_vector
)
cu_t_vector
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
x
>
(
t_vector
,
6
);
if
(
not
cu_t_scalar
)
cu_t_scalar
=
new
cCudaData
<
double
,
ENERGY_FLOAT
,
x
>
(
&
t_scalar
,
1
);
invoked_vector
=
update
->
ntimestep
;
Cuda_ComputeTempCuda_Vector
(
&
cuda
->
shared_data
,
groupbit
,(
ENERGY_FLOAT
*
)
cu_t_vector
->
dev_data
());
cu_t_vector
->
download
();
}
else
{
invoked_vector
=
update
->
ntimestep
;
double
**
v
=
atom
->
v
;
double
*
mass
=
atom
->
mass
;
double
*
rmass
=
atom
->
rmass
;
int
*
type
=
atom
->
type
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
massone
,
t
[
6
];
for
(
i
=
0
;
i
<
6
;
i
++
)
t
[
i
]
=
0.0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
rmass
)
massone
=
rmass
[
i
];
else
massone
=
mass
[
type
[
i
]];
t
[
0
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
0
];
t
[
1
]
+=
massone
*
v
[
i
][
1
]
*
v
[
i
][
1
];
t
[
2
]
+=
massone
*
v
[
i
][
2
]
*
v
[
i
][
2
];
t
[
3
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
1
];
t
[
4
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
2
];
t
[
5
]
+=
massone
*
v
[
i
][
1
]
*
v
[
i
][
2
];
}
for
(
i
=
0
;
i
<
6
;
i
++
)
t_vector
[
i
]
=
t
[
i
];
}
MPI_Allreduce
(
t_vector
,
vector
,
6
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
for
(
i
=
0
;
i
<
6
;
i
++
)
vector
[
i
]
*=
force
->
mvv2e
;
}
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