/usr/include/liggghts/fix_temp_rescale.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 FIX_CLASS
FixStyle(temp/rescale,FixTempRescale)
#else
#ifndef LMP_FIX_TEMP_RESCALE_H
#define LMP_FIX_TEMP_RESCALE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixTempRescale : public Fix {
public:
FixTempRescale(class LAMMPS *, int, char **);
virtual ~FixTempRescale();
int setmask();
void init();
virtual void end_of_step();
int modify_param(int, char **);
void reset_target(double);
double compute_scalar();
protected:
int which;
double t_start,t_stop,t_window;
double fraction,energy,efactor;
char *id_temp;
class Compute *temperature;
int tflag;
};
}
#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: Temperature ID for fix temp/rescale does not exist
Self-explanatory.
E: Computed temperature for fix temp/rescale cannot be 0.0
Cannot rescale the temperature to a new value if the current
temperature is 0.0.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Group for fix_modify temp != fix group
The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
*/
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