/* -*- 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(ave/atom,FixAveAtom) #else #ifndef LMP_FIX_AVE_ATOM_H #define LMP_FIX_AVE_ATOM_H #include "fix.h" namespace LAMMPS_NS { class FixAveAtom : public Fix { public: FixAveAtom(class LAMMPS *, int, char **); ~FixAveAtom(); int setmask(); void init(); void setup(int); void end_of_step(); double memory_usage(); void grow_arrays(int); void copy_arrays(int, int, int); int pack_exchange(int, double *); int unpack_exchange(int, double *); private: int nvalues; int nrepeat,irepeat; bigint nvalid,nvalid_last; int *which,*argindex,*value2index; char **ids; double **array; bigint nextvalid(); }; } #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 ID for fix ave/atom does not exist Self-explanatory. E: Fix ave/atom compute does not calculate per-atom values A compute used by fix ave/atom must generate per-atom values. E: Fix ave/atom compute does not calculate a per-atom vector A compute used by fix ave/atom must generate per-atom values. E: Fix ave/atom compute does not calculate a per-atom array Self-explanatory. E: Fix ave/atom compute array is accessed out-of-range Self-explanatory. E: Fix ID for fix ave/atom does not exist Self-explanatory. E: Fix ave/atom fix does not calculate per-atom values A fix used by fix ave/atom must generate per-atom values. E: Fix ave/atom fix does not calculate a per-atom vector A fix used by fix ave/atom must generate per-atom values. E: Fix ave/atom fix does not calculate a per-atom array Self-explanatory. E: Fix ave/atom fix array is accessed out-of-range Self-explanatory. E: Fix for fix ave/atom not computed at compatible time Fixes generate their values on specific timesteps. Fix ave/atom is requesting a value on a non-allowed timestep. E: Variable name for fix ave/atom does not exist Self-explanatory. E: Fix ave/atom variable is not atom-style variable A variable used by fix ave/atom must generate per-atom values. E: Invalid timestep reset for fix ave/atom Resetting the timestep has invalidated the sequence of timesteps this fix needs to process. */