1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef PAIR_CLASS 15 // clang-format off 16 PairStyle(coul/long/soft,PairCoulLongSoft); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_COUL_LONG_SOFT_H 21 #define LMP_PAIR_COUL_LONG_SOFT_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairCoulLongSoft : public Pair { 28 public: 29 PairCoulLongSoft(class LAMMPS *); 30 virtual ~PairCoulLongSoft(); 31 virtual void compute(int, int); 32 virtual void settings(int, char **); 33 void coeff(int, char **); 34 virtual void init_style(); 35 double init_one(int, int); 36 void write_restart(FILE *); 37 void read_restart(FILE *); 38 virtual void write_restart_settings(FILE *); 39 virtual void read_restart_settings(FILE *); 40 virtual double single(int, int, int, int, double, double, double, double &); 41 virtual void *extract(const char *, int &); 42 43 protected: 44 double cut_coul, cut_coulsq; 45 double **scale; 46 double **lambda; 47 double nlambda, alphac; 48 double **lam1, **lam2; 49 double qdist; // TIP4P distance O to negative charge (compatibility of cutoffs) 50 double g_ewald; 51 52 void allocate(); 53 }; 54 55 } // namespace LAMMPS_NS 56 57 #endif 58 #endif 59 60 /* ERROR/WARNING messages: 61 62 E: Illegal ... command 63 64 Self-explanatory. Check the input script syntax and compare to the 65 documentation for the command. You can use -echo screen as a 66 command-line option when running LAMMPS to see the offending line. 67 68 E: Incorrect args for pair coefficients 69 70 Self-explanatory. Check the input script or data file. 71 72 E: Pair style lj/cut/coul/long requires atom attribute q 73 74 The atom style defined does not have this attribute. 75 76 E: Pair style requires a KSpace style 77 78 No kspace style is defined. 79 80 */ 81