1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef COMPUTE_CLASS 15 // clang-format off 16 ComputeStyle(temp/ramp,ComputeTempRamp); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_TEMP_RAMP_H 21 #define LMP_COMPUTE_TEMP_RAMP_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputeTempRamp : public Compute { 28 public: 29 ComputeTempRamp(class LAMMPS *, int, char **); 30 ~ComputeTempRamp(); init()31 void init() {} 32 void setup(); 33 double compute_scalar(); 34 void compute_vector(); 35 36 void remove_bias(int, double *); 37 void remove_bias_all(); 38 void remove_bias_thr(int, double *, double *); 39 void restore_bias(int, double *); 40 void restore_bias_thr(int, double *, double *); 41 void restore_bias_all(); 42 double memory_usage(); 43 44 private: 45 int coord_dim; 46 double coord_lo, coord_hi; 47 int v_dim; 48 double v_lo, v_hi; 49 int scaleflag; 50 double tfactor, xscale, yscale, zscale; 51 52 void dof_compute(); 53 }; 54 55 } // namespace LAMMPS_NS 56 57 #endif 58 #endif 59 60 /* ERROR/WARNING messages: 61 62 E: Illegal ... command 63 64 Self-explanatory. Check the input script syntax and compare to the 65 documentation for the command. You can use -echo screen as a 66 command-line option when running LAMMPS to see the offending line. 67 68 E: Temperature compute degrees of freedom < 0 69 70 This should not happen if you are calculating the temperature 71 on a valid set of atoms. 72 73 */ 74