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lammps/src/MISC/fix_gld.h
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fix_gld.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(gld,FixGLD)
#else
#ifndef LMP_FIX_GLD_H
#define LMP_FIX_GLD_H
#include "fix.h"
namespace LAMMPS_NS {
class FixGLD : public Fix {
public:
FixGLD(class LAMMPS *, int, char **);
virtual ~FixGLD();
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void initial_integrate_respa(int, int, int);
virtual void final_integrate_respa(int, int);
void reset_target(double);
virtual void reset_dt();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
void init_s_gld();
protected:
double dtv,dtf;
double *step_respa;
int mass_require;
int freezeflag, zeroflag;
double t_start, t_stop, t_target;
int prony_terms;
int series_type;
double *prony_c;
double *prony_tau;
double **s_gld;
class RanMars *random;
};
}
#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 gld series type must be pprony for now
Self-explanatory.
E: Fix gld prony terms must be > 0
Self-explanatory.
E: Fix gld start temperature must be >= 0
Self-explanatory.
E: Fix gld stop temperature must be >= 0
Self-explanatory.
E: Fix gld needs more prony series coefficients
Self-explanatory.
E: Fix gld c coefficients must be >= 0
Self-explanatory.
E: Fix gld tau coefficients must be > 0
Self-explanatory.
E: Cannot zero gld force for zero atoms
There are no atoms currently in the group.
*/
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