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pair_lj_long_dipole_long.h
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rLAMMPS lammps
pair_lj_long_dipole_long.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 PAIR_CLASS
PairStyle
(
lj
/
long
/
dipole
/
long
,
PairLJLongDipoleLong
)
#else
#ifndef LMP_PAIR_LJ_LONG_DIPOLE_LONG_H
#define LMP_PAIR_LJ_LONG_DIPOLE_LONG_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJLongDipoleLong
:
public
Pair
{
public:
double
cut_coul
;
PairLJLongDipoleLong
(
class
LAMMPS
*
);
virtual
~
PairLJLongDipoleLong
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
void
init_list
(
int
,
class
NeighList
*
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
void
*
extract
(
const
char
*
,
int
&
);
protected:
double
cut_lj_global
;
double
**
cut_lj
,
**
cut_lj_read
,
**
cut_ljsq
;
double
cut_coulsq
;
double
**
epsilon_read
,
**
epsilon
,
**
sigma_read
,
**
sigma
;
double
**
lj1
,
**
lj2
,
**
lj3
,
**
lj4
,
**
offset
;
double
*
cut_respa
;
double
g_ewald
;
int
ewald_order
,
ewald_off
;
void
options
(
char
**
arg
,
int
order
);
void
allocate
();
};
}
#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: Geometric mixing assumed for 1/r^6 coefficients
Self-explanatory.
W: Using largest cut-off for lj/long/dipole/long long long
UNDOCUMENTED
E: Cut-offs missing in pair_style lj/long/dipole/long
UNDOCUMENTED
E: Coulombic cut not supported in pair_style lj/long/dipole/long
Must use long-range Coulombic interactions.
E: Only one cut-off allowed when requesting all long
UNDOCUMENTED
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Cannot (yet) use 'electron' units with dipoles
This feature is not yet supported.
E: Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q
The atom style defined does not have these attributes.
E: Pair lj/long/dipole/long requires atom attributes mu, torque
The atom style defined does not have these attributes.
E: Pair style is incompatible with KSpace style
If a pair style with a long-range Coulombic component is selected,
then a kspace style must also be used.
E: Pair style lj/long/dipole/long does not currently support respa
This feature is not yet supported.
E: Pair cutoff < Respa interior cutoff
UNDOCUMENTED
U: Using largest cutoff for lj/long/dipole/long
Self-exlanatory.
U: Cutoffs missing in pair_style lj/long/dipole/long
Self-exlanatory.
U: Only one cutoff allowed when requesting all long
Self-explanatory.
*/
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