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implementation of inner/middle/outer for lj/class2

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Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
This commit is contained in:
Evangelos Voyiatzis
2019-06-13 22:23:01 +02:00
committed by GitHub
parent daa53e3008
commit c1550ba29b
2 changed files with 783 additions and 476 deletions
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1117
src/CLASS2/pair_lj_class2.cpp
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src/CLASS2/pair_lj_class2.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 PAIR_CLASS
PairStyle(lj/class2,PairLJClass2)
#else
#ifndef LMP_PAIR_LJ_CLASS2_H
#define LMP_PAIR_LJ_CLASS2_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJClass2 : public Pair {
public:
PairLJClass2(class LAMMPS *);
virtual ~PairLJClass2();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
virtual void allocate();
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/
/* -*- 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 PAIR_CLASS
PairStyle(lj/class2,PairLJClass2)
#else
#ifndef LMP_PAIR_LJ_CLASS2_H
#define LMP_PAIR_LJ_CLASS2_H
#include "pair.h"
namespace LAMMPS_NS {
class PairLJClass2 : public Pair {
public:
PairLJClass2(class LAMMPS *);
virtual ~PairLJClass2();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
void compute_inner();
void compute_middle();
void compute_outer(int, int);
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**offset;
double *cut_respa;
virtual void allocate();
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/