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(lj/cut/coul/dsf,PairLJCutCoulDSF); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_H 21 #define LMP_PAIR_LJ_CUT_COUL_DSF_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairLJCutCoulDSF : public Pair { 28 public: 29 PairLJCutCoulDSF(class LAMMPS *); 30 ~PairLJCutCoulDSF(); 31 void compute(int, int); 32 void settings(int, char **); 33 void coeff(int, char **); 34 virtual void init_style(); 35 virtual double init_one(int, int); 36 void write_restart(FILE *); 37 void read_restart(FILE *); 38 void write_restart_settings(FILE *); 39 void read_restart_settings(FILE *); 40 double single(int, int, int, int, double, double, double, double &); 41 void *extract(const char *, int &); 42 43 protected: 44 double cut_lj_global; 45 double **cut_lj, **cut_ljsq; 46 double **epsilon, **sigma; 47 double **lj1, **lj2, **lj3, **lj4, **offset; 48 49 double cut_coul, cut_coulsq; 50 double alpha; 51 double f_shift, e_shift; 52 53 virtual void allocate(); 54 }; 55 56 } // namespace LAMMPS_NS 57 58 #endif 59 #endif 60 61 /* ERROR/WARNING messages: 62 63 E: Illegal ... command 64 65 Self-explanatory. Check the input script syntax and compare to the 66 documentation for the command. You can use -echo screen as a 67 command-line option when running LAMMPS to see the offending line. 68 69 E: Incorrect args for pair coefficients 70 71 Self-explanatory. Check the input script or data file. 72 73 E: Pair style lj/cut/coul/dsf requires atom attribute q 74 75 The atom style defined does not have these attributes. 76 77 */ 78