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lammps/src/USER-DPD/pair_dpd_fdt_energy.h
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pair_dpd_fdt_energy.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(dpd/fdt/energy,PairDPDfdtEnergy)
#else
#ifndef LMP_PAIR_DPD_FDT_ENERGY_H
#define LMP_PAIR_DPD_FDT_ENERGY_H
#include "pair.h"
namespace LAMMPS_NS {
class PairDPDfdtEnergy : public Pair {
public:
PairDPDfdtEnergy(class LAMMPS *);
virtual ~PairDPDfdtEnergy();
virtual void compute(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual void init_style();
virtual double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double **cut;
double **a0;
double **sigma,**kappa;
double *duCond,*duMech;
int seed;
class RanMars *random;
protected:
double cut_global;
bool splitFDT_flag;
bool a0_is_zero;
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 dpd/fdt/energy requires ghost atoms store velocity
Use the communicate vel yes command to enable this.
E: Pair dpd/fdt/energy requires newton pair on
Self-explanatory.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/
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