/* ---------------------------------------------------------------------- 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(dihedral/local,ComputeDihedralLocal) #else #ifndef LMP_COMPUTE_DIHEDRAL_LOCAL_H #define LMP_COMPUTE_DIHEDRAL_LOCAL_H #include "compute.h" namespace LAMMPS_NS { class ComputeDihedralLocal : public Compute { public: ComputeDihedralLocal(class LAMMPS *, int, char **); ~ComputeDihedralLocal(); void init(); void compute_local(); double memory_usage(); private: int nvalues,pflag; int ncount; int nmax; double *vector; double **array; int compute_dihedrals(int); void reallocate(int); }; } #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 dihedral/local used when dihedrals are not allowed The atom style does not support dihedrals. E: Invalid keyword in compute dihedral/local command Self-explanatory. E: No dihedral style is defined for compute dihedral/local Self-explanatory. */