/usr/include/liggghts/fix_external.h is in libliggghts-dev 3.0.3+repack-2.
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 | /* ----------------------------------------------------------------------
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(external,FixExternal)
#else
#ifndef LMP_FIX_EXTERNAL_H
#define LMP_FIX_EXTERNAL_H
#include "fix.h"
namespace LAMMPS_NS {
class FixExternal : public Fix {
public:
double **fexternal;
FixExternal(class LAMMPS *, int, char **);
~FixExternal();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void min_post_force(int);
double compute_scalar();
void set_energy(double eng);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
typedef void (*FnPtr)(void *, bigint, int, int *, double **, double **);
void set_callback(FnPtr, void *);
private:
int mode,ncall,napply;
FnPtr callback;
void *ptr_caller;
double user_energy;
};
}
#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: Fix external callback function not set
This must be done by an external program in order to use this fix.
*/
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