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lammps/src/USER-REAXC/pair_reaxc.h
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pair_reaxc.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Hasan Metin Aktulga, Purdue University
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(reax/c,PairReaxC)
#else
#ifndef LMP_PAIR_REAXC_H
#define LMP_PAIR_REAXC_H
#include "pair.h"
#include "reaxc_types.h"
namespace LAMMPS_NS {
class PairReaxC : public Pair {
public:
int fixbond_flag, fixspecies_flag;
int **tmpid;
double **tmpbo,**tmpr;
double *chi,*eta,*gamma;
int *map;
control_params *control;
reax_system *system;
output_controls *out_control;
simulation_data *data;
storage *workspace;
reax_list *lists;
mpi_datatypes *mpi_data;
PairReaxC(class LAMMPS *);
~PairReaxC();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
void *extract(const char *, int &);
protected:
double cutmax;
int nelements; // # of unique elements
char **elements; // names of unique elements
class FixReaxC *fix_reax;
int qeqflag;
int setup_flag;
int firstwarn;
void allocate();
void setup();
void create_compute();
void create_fix();
void write_reax_atoms();
void get_distance(rvec, rvec, double *, rvec *);
void set_far_nbr(far_neighbor_data *, int, double, rvec);
int estimate_reax_lists();
int write_reax_lists();
void read_reax_forces(int);
int nmax;
void FindBond();
double memory_usage();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Too many ghost atoms
Number of ghost atoms has increased too much during simulation and has exceeded
the size of reax/c arrays. Increase safe_zone and min_cap in pair_style reax/c
command
*/
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