/usr/include/liggghts/compute_temp_profile.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 | /* ----------------------------------------------------------------------
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(temp/profile,ComputeTempProfile)
#else
#ifndef LMP_COMPUTE_TEMP_PROFILE_H
#define LMP_COMPUTE_TEMP_PROFILE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempProfile : public Compute {
public:
ComputeTempProfile(class LAMMPS *, int, char **);
~ComputeTempProfile();
void init();
double compute_scalar();
void compute_vector();
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
private:
int xflag,yflag,zflag,ncount;
int nbinx,nbiny,nbinz,nbins;
int ivx,ivy,ivz;
int fix_dof;
double tfactor;
int box_change,triclinic;
int *periodicity;
double *boxlo,*boxhi,*prd;
double invdelta[3];
int maxatom;
int *bin;
double **vbin,**binave;
void dof_compute();
void bin_average();
void bin_setup();
void bin_assign();
};
}
#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 temp/profile cannot use vz for 2d systemx
Self-explanatory.
E: Compute temp/profile cannot bin z for 2d systems
Self-explanatory.
*/
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