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 COMPUTE_CLASS 15 // clang-format off 16 ComputeStyle(cnp/atom,ComputeCNPAtom); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_CNP_ATOM_H 21 #define LMP_COMPUTE_CNP_ATOM_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputeCNPAtom : public Compute { 28 public: 29 ComputeCNPAtom(class LAMMPS *, int, char **); 30 ~ComputeCNPAtom(); 31 void init(); 32 void init_list(int, class NeighList *); 33 void compute_peratom(); 34 double memory_usage(); 35 36 private: 37 //revise 38 int nmax; 39 double cutsq; 40 class NeighList *list; 41 int **nearest; 42 int *nnearest; 43 double *cnpv; 44 // int nmax; 45 // double cutsq; 46 // class NeighList *list; 47 // int **nearest; 48 // int *nnearest; 49 // double *pattern; 50 }; 51 52 } // namespace LAMMPS_NS 53 54 #endif 55 #endif 56 57 /* ERROR/WARNING messages: 58 59 E: Illegal ... command 60 61 Self-explanatory. Check the input script syntax and compare to the 62 documentation for the command. You can use -echo screen as a 63 command-line option when running LAMMPS to see the offending line. 64 65 E: Compute cnp/atom requires a pair style be defined 66 67 Self-explanatory. 68 69 E: Compute cnp/atom cutoff is longer than pairwise cutoff 70 71 Self-explanatory. 72 73 W: Compute cnp/atom cutoff may be too large to find ghost atom neighbors 74 75 The neighbor cutoff used may not encompass enough ghost atoms 76 to perform this operation correctly. 77 78 W: More than one compute cnp/atom defined 79 80 It is not efficient to use compute cnp/atom more than once. 81 82 W: Too many neighbors in CNP for %d atoms 83 84 More than the maximum # of neighbors was found multiple times. This 85 was unexpected. 86 87 W: Too many common neighbors in CNP %d times 88 89 More than the maximum # of neighbors was found multiple times. This 90 was unexpected. 91 92 */ 93