/* -*- c++ -*- ---------------------------------------------------------- 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(expandchunk/atom,ComputeExpandChunkAtom) #else #ifndef LMP_COMPUTE_EXPAND_CHUNK_ATOM_H #define LMP_COMPUTE_EXPAND_CHUNK_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeExpandChunkAtom : public Compute { public: ComputeExpandChunkAtom(class LAMMPS *, int, char **); ~ComputeExpandChunkAtom(); void init(); void compute_peratom(); double memory_usage(); private: int me; int nstart,nstop,nskip,nvalues; int *which,*argindex,*value2index; char **ids; int nchunk,maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; int nmax; int *index; double *vector; double **array; double *buf; void allocate(); }; } #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. W: More than one compute expandchunk/atom It is not efficient to use compute expandchunk/atom more than once. */