/* ---------------------------------------------------------------------- This is the ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® DEM simulation engine, released by DCS Computing Gmbh, Linz, Austria http://www.dcs-computing.com, office@dcs-computing.com LIGGGHTS® is part of CFDEM®project: http://www.liggghts.com | http://www.cfdem.com Core developer and main author: Christoph Kloss, christoph.kloss@dcs-computing.com LIGGGHTS® is open-source, distributed under the terms of the GNU Public License, version 2 or later. It is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have received a copy of the GNU General Public License along with LIGGGHTS®. If not, see http://www.gnu.org/licenses . See also top-level README and LICENSE files. LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, the producer of the LIGGGHTS® software and the CFDEM®coupling software See http://www.cfdem.com/terms-trademark-policy for details. ------------------------------------------------------------------------- Contributing author and copyright for this file: This file is from LAMMPS, but has been modified. Copyright for modification: Copyright 2012- DCS Computing GmbH, Linz Copyright 2009-2012 JKU Linz Copyright of original file: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, 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. ------------------------------------------------------------------------- */ #ifdef COMPUTE_CLASS ComputeStyle(stress/atom,ComputeStressAtom) #else #ifndef LMP_COMPUTE_STRESS_ATOM_H #define LMP_COMPUTE_STRESS_ATOM_H #include "compute.h" namespace LAMMPS_NS { class ComputeStressAtom : public Compute { public: ComputeStressAtom(class LAMMPS *, int &iarg, int, char **); ~ComputeStressAtom(); void init() {} void compute_peratom(); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); double memory_usage(); int get_comm_size() const { return 6; } int pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc); void unpack_comm(int n, int first, double *buf); private: int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag; int kspaceflag,fixflag; int nmax; double **stress; }; } #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: Per-atom virial was not tallied on needed timestep You are using a thermo keyword that requires potentials to have tallied the virial, but they didn't on this timestep. See the variable doc page for ideas on how to make this work. */