/* -*- 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(ti,ComputeTI) #else #ifndef COMPUTE_TI_H #define COMPUTE_TI_H #include "compute.h" namespace LAMMPS_NS { class ComputeTI : public Compute { public: ComputeTI(class LAMMPS *, int, char **); ~ComputeTI(); void init(); double compute_scalar(); private: int nterms; int *which; int *ivar1,*ivar2; int *ilo, *ihi; char **var1,**var2; class Pair **pptr; char **pstyle; }; } #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 compute ti does not exist Self-explanatory. E: Variable for compute ti is invalid style Self-explanatory. E: Compute ti pair style does not exist Self-explanatory. E: Compute ti tail when pair style does not compute tail corrections Self-explanatory. E: Compute ti kspace style does not exist Self-explanatory. E: Energy was not tallied on needed timestep You are using a thermo keyword that requires potentials to have tallied energy, but they didn't on this timestep. See the variable doc page for ideas on how to make this work. */