/usr/include/liggghts/compute_improper_local.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 | /* ----------------------------------------------------------------------
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(improper/local,ComputeImproperLocal)
#else
#ifndef LMP_COMPUTE_IMPROPER_LOCAL_H
#define LMP_COMPUTE_IMPROPER_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeImproperLocal : public Compute {
public:
ComputeImproperLocal(class LAMMPS *, int, char **);
~ComputeImproperLocal();
void init();
void compute_local();
double memory_usage();
private:
int nvalues,cflag;
int ncount;
int nmax;
double *vector;
double **array;
int compute_impropers(int);
void reallocate(int);
};
}
#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 improper/local used when impropers are not allowed
The atom style does not support impropers.
E: Invalid keyword in compute improper/local command
Self-explanatory.
E: No improper style is defined for compute improper/local
Self-explanatory.
*/
|