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fix_nve_cuda.h
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Sat, Aug 31, 23:21
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1 KB
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text/x-c
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Mon, Sep 2, 23:21 (2 d)
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rLAMMPS lammps
fix_nve_cuda.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
nve
/
cuda
,
FixNVECuda
)
#else
#ifndef LMP_FIX_NVE_CUDA_H
#define LMP_FIX_NVE_CUDA_H
#include "fix.h"
#include "cuda_precision.h"
namespace
LAMMPS_NS
{
class
FixNVECuda
:
public
Fix
{
public:
FixNVECuda
(
class
LAMMPS
*
,
int
,
char
**
);
int
setmask
();
virtual
void
init
();
virtual
void
initial_integrate
(
int
);
virtual
void
final_integrate
();
void
initial_integrate_respa
(
int
,
int
,
int
);
void
final_integrate_respa
(
int
,
int
);
void
reset_dt
();
X_CFLOAT
triggerneighsq
;
protected:
class
Cuda
*
cuda
;
double
dtv
,
dtf
;
double
*
step_respa
;
int
mass_require
;
};
}
#endif
#endif
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