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lammps/src/REAX/fix_reax_bonds.h
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fix_reax_bonds.h
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/* -*- c++ -*- ----------------------------------------------------------
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(reax/bonds,FixReaxBonds)
#else
#ifndef LMP_FIX_REAX_BONDS_H
#define LMP_FIX_REAX_BONDS_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixReaxBonds : public Fix {
public:
FixReaxBonds(class LAMMPS *, int, char **);
~FixReaxBonds();
int setmask();
void init();
void setup(int);
void end_of_step();
private:
int me;
int nfreq;
FILE *fp;
void OutputReaxBonds(bigint, FILE*);
int nint(const double&);
};
}
#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: Cannot open fix reax/bonds file %s
The output file for the fix reax/bonds command cannot be opened.
Check that the path and name are correct.
E: Cannot use fix reax/bonds without pair_style reax
Self-explanatory.
E: Fix reax/bonds numbonds > nsbmax_most
The limit of the number of bonds expected by the ReaxFF force field
was exceeded.
*/
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