/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS ComputeStyle(voronoi/atom,ComputeVoronoi) #else #ifndef LMP_COMPUTE_VORONOI_H #define LMP_COMPUTE_VORONOI_H #include "compute.h" namespace LAMMPS_NS { class ComputeVoronoi : public Compute { public: ComputeVoronoi(class LAMMPS *, int, char **); ~ComputeVoronoi(); void init(); void compute_peratom(); void compute_vector(); double memory_usage(); private: int nmax, maxedge, sgroupbit; double **voro; double *edge, *sendvector; enum { VOROSURF_NONE, VOROSURF_ALL, VOROSURF_GROUP } surface; }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Compute voronoi/atom not allowed for triclinic boxes This is a current restriction of this command. W: More than one compute voronoi/atom command It is not efficient to use compute voronoi/atom more than once. */