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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12986 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2015-01-23 17:28:13 +00:00
parent 3d19d66333
commit 05a0275791
2 changed files with 945 additions and 163 deletions
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1073
src/MC/fix_gcmc.cpp
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35
src/MC/fix_gcmc.h
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@ -1,4 +1,4 @@
/* -*- c++ -*- ----------------------------------------------------------
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -40,10 +40,17 @@ class FixGCMC : public Fix {
void attempt_molecule_deletion();
void attempt_molecule_insertion();
double energy(int, int, tagint, double *);
void attempt_atomic_translation_full();
void attempt_atomic_deletion_full();
void attempt_atomic_insertion_full();
void attempt_molecule_translation_full();
void attempt_molecule_rotation_full();
void attempt_molecule_deletion_full();
void attempt_molecule_insertion_full();
double energy_full();
int pick_random_gas_atom();
tagint pick_random_gas_molecule();
double molecule_energy(tagint);
void get_rotation_matrix(double, double *);
void update_gas_atoms_list();
double compute_vector(int);
double memory_usage();
@ -51,8 +58,10 @@ class FixGCMC : public Fix {
void restart(char *);
private:
int rotation_group,rotation_groupbit;
int rotation_inversegroupbit;
int molecule_group,molecule_group_bit;
int molecule_group_inversebit;
int exclusion_group,exclusion_group_bit;
int exclusion_group_inversebit;
int ngcmc_type,nevery,seed;
int ncycles,nexchanges,nmcmoves;
int ngas; // # of gas atoms on all procs
@ -63,7 +72,8 @@ class FixGCMC : public Fix {
int iregion; // GCMC region
char *idregion; // GCMC region id
bool pressure_flag; // true if user specified reservoir pressure
// else false
bool charge_flag; // true if user specified atomic charge
bool full_flag; // true if doing full system energy calculations
int natoms_per_molecule; // number of atoms in each gas molecule
@ -84,10 +94,11 @@ class FixGCMC : public Fix {
double displace;
double max_rotation_angle;
double beta,zz,sigma,volume;
double pressure,fugacity_coeff;
double pressure,fugacity_coeff,charge;
double xlo,xhi,ylo,yhi,zlo,zhi;
double region_xlo,region_xhi,region_ylo,region_yhi,region_zlo,region_zhi;
double region_volume;
double energy_stored;
double *sublo,*subhi;
int *local_gas_list;
double **cutsq;
@ -108,6 +119,8 @@ class FixGCMC : public Fix {
class Fix *fixshake;
int shakeflag;
char *idshake;
class Compute *c_pe;
void options(int, char **);
};
@ -169,21 +182,11 @@ 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.