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pair_lj_long_coul_long.h
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Thu, Nov 14, 23:14

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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