/* ---------------------------------------------------------------------- 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(pair,ComputePair) #else #ifndef LMP_COMPUTE_PAIR_H #define LMP_COMPUTE_PAIR_H #include "compute.h" namespace LAMMPS_NS { class ComputePair : public Compute { public: ComputePair(class LAMMPS *, int, char **); ~ComputePair(); void init(); double compute_scalar(); void compute_vector(); private: int evalue,npair; char *pstyle; class Pair *pair; double *one; }; } #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 pair must use group all Pair styles accumlate energy on all atoms. E: Unrecognized pair style in compute pair command 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. */