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fix_gcmc.h
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Sun, Jul 21, 04:43

fix_gcmc.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(gcmc,FixGCMC)
#else
#ifndef LMP_FIX_GCMC_H
#define LMP_FIX_GCMC_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixGCMC : public Fix {
public:
FixGCMC(class LAMMPS *, int, char **);
~FixGCMC();
int setmask();
void init();
void pre_exchange();
void attempt_atomic_translation();
void attempt_atomic_deletion();
void attempt_atomic_insertion();
void attempt_molecule_translation();
void attempt_molecule_rotation();
void attempt_molecule_deletion();
void attempt_molecule_insertion();
double energy(int, int, int, double *);
int pick_random_gas_atom();
int pick_random_gas_molecule();
double molecule_energy(int);
void get_rotation_matrix(double, double *);
void get_model_molecule();
void update_gas_atoms_list();
double compute_vector(int);
double memory_usage();
void write_restart(FILE *);
void restart(char *);
private:
int rotation_group,rotation_groupbit;
int rotation_inversegroupbit;
int ngcmc_type,nevery,seed;
int ncycles,nexchanges,nmcmoves;
int ngas; // # of gas atoms on all procs
int ngas_local; // # of gas atoms on this proc
int ngas_before; // # of gas atoms on procs < this proc
int molflag; // 0 = atomic, 1 = molecular system
int regionflag; // 0 = anywhere in box, 1 = specific region
int iregion; // GCMC region
char *idregion; // GCMC region id
bool pressure_flag; // true if user specified reservoir pressure, false otherwise
int maxmol; // largest molecule tag across all existing atoms
int natoms_per_molecule; // number of atoms in each gas molecule
double ntranslation_attempts;
double ntranslation_successes;
double nrotation_attempts;
double nrotation_successes;
double ndeletion_attempts;
double ndeletion_successes;
double ninsertion_attempts;
double ninsertion_successes;
int gcmc_nmax;
int max_region_attempts;
double gas_mass;
double reservoir_temperature;
double chemical_potential;
double displace;
double max_rotation_angle;
double beta,zz,sigma,volume;
double pressure,fugacity_coeff;
double xlo,xhi,ylo,yhi,zlo,zhi;
double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi;
double region_volume;
double *sublo,*subhi;
int *local_gas_list;
double **cutsq;
double **atom_coord;
double *model_atom_buf;
imageint imagetmp;
class Pair *pair;
class RanPark *random_equal;
class RanPark *random_unequal;
class Atom *model_atom;
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: Fix gcmc region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix gcmc command.
E: Fix gcmc region cannot be dynamic
Only static regions can be used with fix gcmc.
E: Fix gcmc region extends outside simulation box
Self-explanatory.
E: Region ID for fix gcmc does not exist
Self-explanatory.
E: Invalid atom type in fix gcmc command
The atom type specified in the GCMC command does not exist.
E: Fix gcmc cannot exchange individual atoms belonging to a molecule
This is an error since you should not delete only one atom of a molecule.
The user has specified atomic (non-molecular) gas exchanges, but an atom
belonging to a molecule could be deleted.
E: All mol IDs should be set for fix gcmc group atoms
The molecule flag is on, yet not all molecule ids in the fix group have
been set to non-zero positive values by the user. This is an error since
all atoms in the fix gcmc group are eligible for deletion, rotation, and
translation and therefore must have valid molecule ids.
E: Fix gcmc molecule command requires that atoms have molecule attributes
Should not choose the GCMC molecule feature if no molecules are being
simulated. The general molecule flag is off, but GCMC's molecule flag
is on.
E: Fix gcmc incompatible with given pair_style
Some pair_styles do not provide single-atom energies, which are needed
by fix gcmc.
E: Cannot use fix gcmc in a 2d simulation
Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
are allowed.
E: Cannot use fix gcmc with a triclinic box
Fix gcmc is set up to run with othogonal boxes only. Simulations with
triclinic boxes and fix gcmc are not allowed.
E: Could not find fix gcmc rotation group ID
Self-explanatory.
E: Illegal fix gcmc gas mass <= 0
The computed mass of the designated gas molecule or atom type was less
than or equal to zero.
E: Cannot do GCMC 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.
E: Fix gcmc ran out of available molecule IDs
This is a code limitation where more than MAXSMALLINT (usually around
two billion) molecules have been created. The code needs to be
modified to either allow molecule ID recycling or use bigger ints for
molecule IDs. A work-around is to run shorter simulations.
E: Fix gcmc could not find any atoms in the user-supplied template molecule
When using the molecule option with fix gcmc, the user must supply a
template molecule in the usual LAMMPS data file with its molecule id
specified in the fix gcmc command as the "type" of the exchanged gas.
E: Fix gcmc incorrect number of atoms per molecule
The number of atoms in each gas molecule was not computed correctly.
*/

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