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fix_nve_limit.h
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Sun, Aug 25, 14:11
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rLAMMPS lammps
fix_nve_limit.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
nve
/
limit
,
FixNVELimit
)
#else
#ifndef LMP_FIX_NVE_LIMIT_H
#define LMP_FIX_NVE_LIMIT_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixNVELimit
:
public
Fix
{
public:
FixNVELimit
(
class
LAMMPS
*
,
int
,
char
**
);
int
setmask
();
void
init
();
void
initial_integrate
(
int
);
void
final_integrate
();
void
initial_integrate_respa
(
int
,
int
,
int
);
void
final_integrate_respa
(
int
,
int
);
void
reset_dt
();
double
compute_scalar
();
private:
double
dtv
,
dtf
;
double
*
step_respa
;
int
ncount
;
double
xlimit
,
vlimitsq
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
W: Should not use fix nve/limit with fix shake or fix rattle
This will lead to invalid constraint forces in the SHAKE/RATTLE
computation.
*/
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