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(lebedeva/z,PairLebedevaZ); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_LEBEDEVA_Z_H 21 #define LMP_PAIR_LEBEDEVA_Z_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairLebedevaZ : public Pair { 28 public: 29 PairLebedevaZ(class LAMMPS *); 30 virtual ~PairLebedevaZ(); 31 32 virtual void compute(int, int); 33 void settings(int, char **); 34 void coeff(int, char **); 35 void init_style(); 36 double init_one(int, int); 37 38 static constexpr int NPARAMS_PER_LINE = 12; 39 40 protected: 41 struct Param { 42 double z0, A, B, C, alpha, D1, D2, lambda1, lambda2, S; 43 double z02, z06; 44 int ielement, jelement; 45 }; 46 Param *params; // parameter set for I-J interactions 47 48 double cut_global; 49 double **offset; 50 void read_file(char *); 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