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lammps/src/MC/fix_atom_swap.h
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fix_atom_swap.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(atom/swap,FixAtomSwap)
#else
#ifndef LMP_FIX_MCSWAP_H
#define LMP_FIX_MCSWAP_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixAtomSwap : public Fix {
public:
FixAtomSwap(class LAMMPS *, int, char **);
~FixAtomSwap();
int setmask();
void init();
void pre_exchange();
int attempt_semi_grand();
int attempt_swap();
double energy_full();
int pick_semi_grand_atom();
int pick_i_swap_atom();
int pick_j_swap_atom();
void update_semi_grand_atoms_list();
void update_swap_atoms_list();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double compute_vector(int);
double memory_usage();
void write_restart(FILE *);
void restart(char *);
private:
int nevery,seed;
int conserve_ke_flag; // yes = conserve ke, no = do not conserve ke
int semi_grand_flag; // yes = semi-grand canonical, no = constant composition
int ncycles;
int niswap,njswap; // # of i,j swap atoms on all procs
int niswap_local,njswap_local; // # of swap atoms on this proc
int niswap_before,njswap_before; // # of swap atoms on procs < this proc
int nswap; // # of swap atoms on all procs
int nswap_local; // # of swap atoms on this proc
int nswap_before; // # of swap atoms on procs < this proc
int regionflag; // 0 = anywhere in box, 1 = specific region
int iregion; // swap region
char *idregion; // swap region id
int nswaptypes,nmutypes;
int *type_list;
double *mu;
double nswap_attempts;
double nswap_successes;
bool unequal_cutoffs;
int atom_swap_nmax;
double beta;
double *qtype;
double energy_stored;
double **sqrt_mass_ratio;
int *local_swap_iatom_list;
int *local_swap_jatom_list;
int *local_swap_atom_list;
class RanPark *random_equal;
class RanPark *random_unequal;
class Compute *c_pe;
void options(int, char **);
};
}
#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: Region ID for fix atom/swap does not exist
Self-explanatory.
E: Must specify at least 2 types in fix atom/swap command
Self-explanatory.
E: Need nswaptypes mu values in fix atom/swap command
Self-explanatory.
E: Only 2 types allowed when not using semi-grand in fix atom/swap command
Self-explanatory.
E: Mu not allowed when not using semi-grand in fix atom/swap command
Self-explanatory.
E: Invalid atom type in fix atom/swap command
The atom type specified in the atom/swap command does not exist.
E: All atoms of a swapped type must have the same charge.
Self-explanatory.
E: At least one atom of each swapped type must be present to define charges.
Self-explanatory.
E: All atoms of a swapped type must have same charge.
Self-explanatory.
E: Cannot do atom/swap on atoms in atom_modify first group
This is a restriction due to the way atoms are organized in a list to
enable the atom_modify first command.
*/
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