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(nm/cut,PairNMCut); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_NM_CUT_H 21 #define LMP_PAIR_NM_CUT_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairNMCut : public Pair { 28 public: 29 PairNMCut(class LAMMPS *); 30 virtual ~PairNMCut(); 31 32 virtual void compute(int, int); 33 void settings(int, char **); 34 void coeff(int, char **); 35 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 void write_data(FILE *); 41 void write_data_all(FILE *); 42 double single(int, int, int, int, double, double, double, double &); 43 void *extract(const char *, int &); 44 45 protected: 46 double cut_global; 47 double **cut; 48 double **e0, **r0, **nn, **mm; 49 double **nm, **e0nm, **r0n, **r0m, **offset; 50 51 void allocate(); 52 }; 53 54 } // namespace LAMMPS_NS 55 56 #endif 57 #endif 58 59 /* ERROR/WARNING messages: 60 61 E: Illegal ... command 62 63 Self-explanatory. Check the input script syntax and compare to the 64 documentation for the command. You can use -echo screen as a 65 command-line option when running LAMMPS to see the offending line. 66 67 E: Incorrect args for pair coefficients 68 69 Self-explanatory. Check the input script or data file. 70 71 E: All pair coeffs are not set 72 73 All pair coefficients must be set in the data file or by the 74 pair_coeff command before running a simulation. 75 76 */ 77