/usr/include/liggghts/compute_cna_atom.h is in libliggghts-dev 3.7.0+repack1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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This is the
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╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝®
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
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(cna/atom,ComputeCNAAtom)
#else
#ifndef LMP_COMPUTE_CNA_ATOM_H
#define LMP_COMPUTE_CNA_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeCNAAtom : public Compute {
public:
ComputeCNAAtom(class LAMMPS *, int &iarg, int, char **);
~ComputeCNAAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax;
double cutsq;
class NeighList *list;
int **nearest;
int *nnearest;
double *pattern;
};
}
#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: Compute cna/atom requires a pair style be defined
Self-explantory.
E: Compute cna/atom cutoff is longer than pairwise cutoff
Self-explantory.
W: Compute cna/atom cutoff may be too large to find ghost atom neighbors
The neighbor cutoff used may not encompass enough ghost atoms
to perform this operation correctly.
W: More than one compute cna/atom defined
It is not efficient to use compute cna/atom more than once.
W: Too many neighbors in CNA for %d atoms
More than the maximum # of neighbors was found multiple times. This
was unexpected.
W: Too many common neighbors in CNA %d times
More than the maximum # of neighbors was found multiple times. This
was unexpected.
*/
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