/* -*- 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/class2/coul/cut,PairLJClass2CoulCut) #else #ifndef LMP_PAIR_LJ_CLASS2_COUL_CUT_H #define LMP_PAIR_LJ_CLASS2_COUL_CUT_H #include "pair.h" namespace LAMMPS_NS { class PairLJClass2CoulCut : public Pair { public: PairLJClass2CoulCut(class LAMMPS *); virtual ~PairLJClass2CoulCut(); virtual void compute(int, int); virtual void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); protected: double cut_lj_global,cut_coul_global; double **cut_lj,**cut_ljsq; double **cut_coul,**cut_coulsq; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; virtual 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. E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. E: Pair style lj/cut/coul/cut requires atom attribute q The atom style defined does not have this attribute. */