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pair_lj_long_coul_long.h
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rLAMMPS lammps
pair_lj_long_coul_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
/
coul
/
long
,
PairLJLongCoulLong
)
#else
#ifndef LMP_PAIR_LJ_LONG_COUL_LONG_H
#define LMP_PAIR_LJ_LONG_COUL_LONG_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairLJLongCoulLong
:
public
Pair
{
public:
double
cut_coul
;
PairLJLongCoulLong
(
class
LAMMPS
*
);
virtual
~
PairLJLongCoulLong
();
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
write_data
(
FILE
*
);
void
write_data_all
(
FILE
*
);
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
void
*
extract
(
const
char
*
,
int
&
);
virtual
void
compute_inner
();
virtual
void
compute_middle
();
virtual
void
compute_outer
(
int
,
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
qdist
;
double
g_ewald
;
double
g_ewald_6
;
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: Using largest cutoff for lj/long/coul/long
Self-explanatory.
E: Cutoffs missing in pair_style lj/long/coul/long
Self-explanatory.
E: Coulomb cut not supported in pair_style lj/long/coul/long
Must use long-range Coulombic interactions.
E: Only one cutoff allowed when requesting all long
Self-explanatory.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Invoking coulombic in pair style lj/coul requires atom attribute q
The atom style defined does not have this attribute.
E: Pair style requires a KSpace style
No kspace style is defined.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/
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