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fix_gle.h
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Sun, Nov 10, 09:50

fix_gle.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(gle,FixGLE)
#else
#ifndef LMP_FIX_GLE_H
#define LMP_FIX_GLE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixGLE : public Fix {
public:
FixGLE(class LAMMPS *, int, char **);
virtual ~FixGLE();
int setmask();
void init();
void setup(int);
void gle_integrate();
void initial_integrate_respa(int vflag, int ilevel, int iloop);
void final_integrate_respa(int ilevel, int iloop);
void initial_integrate(int vflag);
void final_integrate();
double compute_scalar();
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();
virtual void *extract(const char *, int &);
void init_gle(); void init_gles();
protected:
int ns, ns1sq;
double *A, *C, *S, *T, *ST, *TT;
double *gle_tmp1, *gle_tmp2;
double t_start, t_stop, t_target;
double dtv, dtf;
int dogle, fnoneq, gle_every, gle_step;
class RanMars *random;
double *sqrt_m;
double *step_respa;
double energy;
int nlevels_respa;
double **gle_s;
double **vaux;
};
}
#endif
#endif

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