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fix_efield.h
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Sat, Oct 12, 23:52
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Mon, Oct 14, 23:52 (1 d, 23 h)
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rLAMMPS lammps
fix_efield.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
(
efield
,
FixEfield
)
#else
#ifndef LMP_FIX_EFIELD_H
#define LMP_FIX_EFIELD_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixEfield
:
public
Fix
{
public:
FixEfield
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixEfield
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
min_setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
void
min_post_force
(
int
);
double
memory_usage
();
double
compute_scalar
();
double
compute_vector
(
int
);
private:
double
ex
,
ey
,
ez
;
int
varflag
,
iregion
;
char
*
xstr
,
*
ystr
,
*
zstr
,
*
estr
;
char
*
idregion
;
int
xvar
,
yvar
,
zvar
,
evar
,
xstyle
,
ystyle
,
zstyle
,
estyle
;
int
ilevel_respa
;
double
qe2f
;
int
qflag
,
muflag
;
int
maxatom
;
double
**
efield
;
int
force_flag
;
double
fsum
[
4
],
fsum_all
[
4
];
};
}
#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: Region ID for fix efield does not exist
Self-explanatory.
E: Fix efield requires atom attribute q or mu
The atom style defined does not have this attribute.
E: Variable name for fix efield does not exist
Self-explanatory.
E: Variable for fix efield is invalid style
The variable must be an equal- or atom-style variable.
E: Region ID for fix aveforce does not exist
Self-explanatory.
E: Fix efield with dipoles cannot use atom-style variables
This option is not supported.
W: The minimizer does not re-orient dipoles when using fix efield
This means that only the atom coordinates will be minimized,
not the orientation of the dipoles.
E: Cannot use variable energy with constant efield in fix efield
LAMMPS computes the energy itself when the E-field is constant.
E: Must use variable energy with fix efield
You must define an energy when performing a minimization with a
variable E-field.
*/
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