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fix_atom_swap.h
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Sat, Sep 21, 06:58
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rLAMMPS lammps
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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