/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 // clang-format off ComputeStyle(temp/partial,ComputeTempPartial); // clang-format on #else #ifndef LMP_COMPUTE_TEMP_PARTIAL_H #define LMP_COMPUTE_TEMP_PARTIAL_H #include "compute.h" namespace LAMMPS_NS { class ComputeTempPartial : public Compute { public: ComputeTempPartial(class LAMMPS *, int, char **); virtual ~ComputeTempPartial(); void init() {} void setup(); double compute_scalar(); void compute_vector(); int dof_remove(int); void remove_bias(int, double *); void remove_bias_thr(int, double *, double *); void remove_bias_all(); void reapply_bias_all(); void restore_bias(int, double *); void restore_bias_thr(int, double *, double *); void restore_bias_all(); double memory_usage(); protected: int xflag, yflag, zflag; double tfactor; void dof_compute(); }; } // namespace LAMMPS_NS #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 temp/partial cannot use vz for 2d systemx Self-explanatory. E: Temperature compute degrees of freedom < 0 This should not happen if you are calculating the temperature on a valid set of atoms. */