/usr/include/liggghts/compute_cna_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 77 78 79 80 81 82 83 84 85 | /* ----------------------------------------------------------------------
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 LAMMPS directory.
------------------------------------------------------------------------- */
#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, 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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