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(centroid/stress/atom,ComputeCentroidStressAtom); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_CENTROID_STRESS_ATOM_H 21 #define LMP_COMPUTE_CENTROID_STRESS_ATOM_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputeCentroidStressAtom : public Compute { 28 public: 29 ComputeCentroidStressAtom(class LAMMPS *, int, char **); 30 ~ComputeCentroidStressAtom(); 31 void init(); 32 void compute_peratom(); 33 int pack_reverse_comm(int, int, double *); 34 void unpack_reverse_comm(int, int *, double *); 35 double memory_usage(); 36 37 private: 38 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; 39 int kspaceflag, fixflag, biasflag; 40 Compute *temperature; 41 char *id_temp; 42 43 int nmax; 44 double **stress; 45 }; 46 47 } // namespace LAMMPS_NS 48 49 #endif 50 #endif 51 52 /* ERROR/WARNING messages: 53 54 E: Illegal ... command 55 56 Self-explanatory. Check the input script syntax and compare to the 57 documentation for the command. You can use -echo screen as a 58 command-line option when running LAMMPS to see the offending line. 59 60 E: Could not find compute centroid/stress/atom temperature ID 61 62 Self-explanatory. 63 64 E: Compute centroid/stress/atom temperature ID does not compute temperature 65 66 The specified compute must compute temperature. 67 68 E: Per-atom virial was not tallied on needed timestep 69 70 You are using a thermo keyword that requires potentials to have 71 tallied the virial, but they didn't on this timestep. See the 72 variable doc page for ideas on how to make this work. 73 74 */ 75