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fix_tfmc.h
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Mon, Sep 2, 22:01
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rLAMMPS lammps
fix_tfmc.h
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/* ----------------------------------------------------------------------
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
(
tfmc
,
FixTFMC
)
#else
#ifndef LMP_FIX_TFMC_H
#define LMP_FIX_TFMC_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixTFMC
:
public
Fix
{
public:
FixTFMC
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixTFMC
();
int
setmask
();
void
init
();
void
initial_integrate
(
int
);
private:
double
d_max
;
double
T_set
;
double
mass_min
;
double
**
xd
;
int
mass_require
;
int
seed
;
int
comflag
,
rotflag
,
xflag
,
yflag
,
zflag
;
int
nmax
;
class
RanMars
*
random_num
;
};
}
#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 tfmc displacement length must be > 0
Self-explanatory.
E: Fix tfmc temperature must be > 0
Self-explanatory.
E: Illegal fix tfmc random seed
Seeds can only be nonzero positive integers.
E: Fix tfmc is not compatible with fix shake
These two commands cannot currently be used together.
*/
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