1 /* ---------------------------------------------------------------------- 2 This is the 3 4 ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ 5 ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ 6 ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ 7 ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ 8 ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ 9 ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® 10 11 DEM simulation engine, released by 12 DCS Computing Gmbh, Linz, Austria 13 http://www.dcs-computing.com, office@dcs-computing.com 14 15 LIGGGHTS® is part of CFDEM®project: 16 http://www.liggghts.com | http://www.cfdem.com 17 18 Core developer and main author: 19 Christoph Kloss, christoph.kloss@dcs-computing.com 20 21 LIGGGHTS® is open-source, distributed under the terms of the GNU Public 22 License, version 2 or later. It is distributed in the hope that it will 23 be useful, but WITHOUT ANY WARRANTY; without even the implied warranty 24 of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have 25 received a copy of the GNU General Public License along with LIGGGHTS®. 26 If not, see http://www.gnu.org/licenses . See also top-level README 27 and LICENSE files. 28 29 LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, 30 the producer of the LIGGGHTS® software and the CFDEM®coupling software 31 See http://www.cfdem.com/terms-trademark-policy for details. 32 33 ------------------------------------------------------------------------- 34 Contributing author and copyright for this file: 35 This file is from LAMMPS 36 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 37 http://lammps.sandia.gov, Sandia National Laboratories 38 Steve Plimpton, sjplimp@sandia.gov 39 40 Copyright (2003) Sandia Corporation. Under the terms of Contract 41 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 42 certain rights in this software. This software is distributed under 43 the GNU General Public License. 44 ------------------------------------------------------------------------- */ 45 46 #ifdef COMPUTE_CLASS 47 48 ComputeStyle(pe,ComputePE) 49 50 #else 51 52 #ifndef LMP_COMPUTE_PE_H 53 #define LMP_COMPUTE_PE_H 54 55 #include "compute.h" 56 57 namespace LAMMPS_NS { 58 59 class ComputePE : public Compute { 60 public: 61 ComputePE(class LAMMPS *, int &iarg, int, char **); 62 ~ComputePE() {} 63 void init() {} 64 double compute_scalar(); 65 66 private: 67 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag; 68 }; 69 70 } 71 72 #endif 73 #endif 74 75 /* ERROR/WARNING messages: 76 77 E: Illegal ... command 78 79 Self-explanatory. Check the input script syntax and compare to the 80 documentation for the command. You can use -echo screen as a 81 command-line option when running LAMMPS to see the offending line. 82 83 E: Compute pe must use group all 84 85 Energies computed by potentials (pair, bond, etc) are computed on all 86 atoms. 87 88 E: Energy was not tallied on needed timestep 89 90 You are using a thermo keyword that requires potentials to 91 have tallied energy, but they didn't on this timestep. See the 92 variable doc page for ideas on how to make this work. 93 94 */ 95