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(pe,ComputePE); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_PE_H 21 #define LMP_COMPUTE_PE_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputePE : public Compute { 28 public: 29 ComputePE(class LAMMPS *, int, char **); ~ComputePE()30 ~ComputePE() {} init()31 void init() {} 32 double compute_scalar(); 33 34 private: 35 int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag; 36 }; 37 38 } // namespace LAMMPS_NS 39 40 #endif 41 #endif 42 43 /* ERROR/WARNING messages: 44 45 E: Illegal ... command 46 47 Self-explanatory. Check the input script syntax and compare to the 48 documentation for the command. You can use -echo screen as a 49 command-line option when running LAMMPS to see the offending line. 50 51 E: Compute pe must use group all 52 53 Energies computed by potentials (pair, bond, etc) are computed on all 54 atoms. 55 56 E: Energy was not tallied on needed timestep 57 58 You are using a thermo keyword that requires potentials to 59 have tallied energy, but they didn't on this timestep. See the 60 variable doc page for ideas on how to make this work. 61 62 */ 63