/* -*- 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 FIX_CLASS FixStyle(STORE,FixStore) #else #ifndef LMP_FIX_STORE_H #define LMP_FIX_STORE_H #include #include "fix.h" namespace LAMMPS_NS { class FixStore : public Fix { public: int nrow,ncol; // size of global data array int nvalues; // number of per-atom values double *vstore; // vector storage for GLOBAL or PERATOM double **astore; // array storage for GLOBAL or PERATOM FixStore(class LAMMPS *, int, char **); ~FixStore(); int setmask(); void reset_global(int, int); void write_restart(FILE *); void restart(char *); void grow_arrays(int); void copy_arrays(int, int, int); int pack_exchange(int, double *); int unpack_exchange(int, double *); int pack_restart(int, double *); void unpack_restart(int, int); int size_restart(int); int maxsize_restart(); double memory_usage(); private: int flavor; // GLOBAL or PERATOM int vecflag; // 1 if ncol=1 or nvalues=1 double *rbuf; // restart buffer for GLOBAL vec/array }; } #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. */