/usr/include/liggghts/compute_stress_atom.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 | /* ----------------------------------------------------------------------
LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
Transfer Simulations
LIGGGHTS is part of the CFDEMproject
www.liggghts.com | www.cfdem.com
This file was modified with respect to the release in LAMMPS
Modifications are Copyright 2009-2012 JKU Linz
Copyright 2012- DCS Computing GmbH, Linz
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.
See the README file in the top-level directory.
------------------------------------------------------------------------- */
#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, 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 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.
*/
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