/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 // clang-format off ComputeStyle(dipole/chunk,ComputeDipoleChunk); // clang-format on #else #ifndef LMP_COMPUTE_DIPOLE_CHUNK_H #define LMP_COMPUTE_DIPOLE_CHUNK_H #include "compute.h" namespace LAMMPS_NS { class ComputeDipoleChunk : public Compute { public: ComputeDipoleChunk(class LAMMPS *, int, char **); ~ComputeDipoleChunk(); void init(); void compute_array(); void lock_enable(); void lock_disable(); int lock_length(); void lock(class Fix *, bigint, bigint); void unlock(class Fix *); double memory_usage(); private: int nchunk, maxchunk; char *idchunk; class ComputeChunkAtom *cchunk; double *massproc, *masstotal; double *chrgproc, *chrgtotal; double **com, **comall; double **dipole, **dipoleall; int usecenter; void allocate(); }; } // namespace LAMMPS_NS #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: Chunk/atom compute does not exist for compute dipole/chunk Self-explanatory. E: Compute dipole/chunk does not use chunk/atom compute The style of the specified compute is not chunk/atom. */