/* -*- 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(temp,ComputeTemp) #else #ifndef LMP_COMPUTE_TEMP_H #define LMP_COMPUTE_TEMP_H #include "compute.h" namespace LAMMPS_NS { class ComputeTemp : public Compute { public: ComputeTemp(class LAMMPS *, int, char **); virtual ~ComputeTemp(); void init() {} void setup(); virtual double compute_scalar(); virtual void compute_vector(); protected: double tfactor; virtual void dof_compute(); }; } #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: Temperature compute degrees of freedom < 0 This should not happen if you are calculating the temperature on a valid set of atoms. */