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fix_gld.h
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Tue, Oct 8, 04:26
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rLAMMPS lammps
fix_gld.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
(
gld
,
FixGLD
)
#else
#ifndef LMP_FIX_GLD_H
#define LMP_FIX_GLD_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixGLD
:
public
Fix
{
public:
FixGLD
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixGLD
();
int
setmask
();
virtual
void
init
();
virtual
void
initial_integrate
(
int
);
virtual
void
final_integrate
();
virtual
void
initial_integrate_respa
(
int
,
int
,
int
);
virtual
void
final_integrate_respa
(
int
,
int
);
void
reset_target
(
double
);
virtual
void
reset_dt
();
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
int
pack_restart
(
int
,
double
*
);
void
unpack_restart
(
int
,
int
);
int
size_restart
(
int
);
int
maxsize_restart
();
void
init_s_gld
();
protected:
double
dtv
,
dtf
;
double
*
step_respa
;
int
mass_require
;
int
freezeflag
,
zeroflag
;
double
t_start
,
t_stop
,
t_target
;
int
prony_terms
;
int
series_type
;
double
*
prony_c
;
double
*
prony_tau
;
double
**
s_gld
;
class
RanMars
*
random
;
};
}
#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.
E: Fix gld series type must be pprony for now
Self-explanatory.
E: Fix gld prony terms must be > 0
Self-explanatory.
E: Fix gld start temperature must be >= 0
Self-explanatory.
E: Fix gld stop temperature must be >= 0
Self-explanatory.
E: Fix gld needs more prony series coefficients
Self-explanatory.
E: Fix gld c coefficients must be >= 0
Self-explanatory.
E: Fix gld tau coefficients must be > 0
Self-explanatory.
E: Cannot zero gld force for zero atoms
There are no atoms currently in the group.
*/
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