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compute_pressure_cuda.cpp
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Sat, Oct 5, 00:57
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Mon, Oct 7, 00:57 (1 d, 23 h)
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rLAMMPS lammps
compute_pressure_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 <cstring>
#include <cstdlib>
#include "compute_pressure_cuda.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "error.h"
#include "cuda.h"
using
namespace
LAMMPS_NS
;
enum
{
DUMMY0
,
INVOKED_SCALAR
,
INVOKED_VECTOR
,
DUMMMY3
,
INVOKED_PERATOM
};
/* ---------------------------------------------------------------------- */
ComputePressureCuda
::
ComputePressureCuda
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
ComputePressure
(
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.."
);
cudable
=
1
;
// store temperature ID used by pressure computation
// insure it is valid for temperature computation
int
n
=
strlen
(
arg
[
3
])
+
1
;
char
*
id_temp
=
new
char
[
n
];
strcpy
(
id_temp
,
arg
[
3
]);
int
icompute
=
modify
->
find_compute
(
id_temp
);
delete
[]
id_temp
;
if
(
modify
->
compute
[
icompute
]
->
cudable
==
0
)
{
error
->
warning
(
FLERR
,
"Compute pressure/cuda temperature ID is not cudable! Try a temp/cuda style."
);
cudable
=
0
;
}
}
double
ComputePressureCuda
::
compute_scalar
()
{
if
(
not
temperature
->
cudable
&&
cuda
->
finished_setup
)
cuda
->
downloadAll
();
return
ComputePressure
::
compute_scalar
();
}
void
ComputePressureCuda
::
compute_vector
()
{
if
(
not
temperature
->
cudable
&&
cuda
->
finished_setup
)
cuda
->
downloadAll
();
ComputePressure
::
compute_vector
();
}
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