/* -*- 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(temp/rescale,FixTempRescale) #else #ifndef LMP_FIX_TEMP_RESCALE_H #define LMP_FIX_TEMP_RESCALE_H #include "fix.h" namespace LAMMPS_NS { class FixTempRescale : public Fix { public: FixTempRescale(class LAMMPS *, int, char **); virtual ~FixTempRescale(); int setmask(); void init(); virtual void end_of_step(); int modify_param(int, char **); void reset_target(double); double compute_scalar(); virtual void *extract(const char *, int &); protected: int which; double t_start,t_stop,t_window,t_target; double fraction,energy,efactor; int tstyle,tvar; char *tstr; char *id_temp; class Compute *temperature; int tflag; }; } #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: Variable name for fix temp/rescale does not exist Self-explanatory. E: Variable for fix temp/rescale is invalid style Only equal-style variables can be used. E: Temperature ID for fix temp/rescale does not exist Self-explanatory. E: Computed temperature for fix temp/rescale cannot be 0.0 Cannot rescale the temperature to a new value if the current temperature is 0.0. E: Fix temp/rescale variable returned negative temperature Self-explanatory. E: Could not find fix_modify temperature ID The compute ID for computing temperature does not exist. E: Fix_modify temperature ID does not compute temperature The compute ID assigned to the fix must compute temperature. W: Group for fix_modify temp != fix group The fix_modify command is specifying a temperature computation that computes a temperature on a different group of atoms than the fix itself operates on. This is probably not what you want to do. */