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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9081 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2012-11-16 19:15:30 +00:00
parent a8db93558b
commit 0a042754e5
2 changed files with 30 additions and 9 deletions
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38
src/MC/fix_gcmc.cpp
View File

@ -80,6 +80,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
max_rotation_angle = 10*MY_PI/180;
regionflag = 0;
iregion = -1;
region_volume = 0;
max_region_attempts = 1000;
rotation_group = 0;
rotation_groupbit = 0;
@ -89,6 +90,14 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
options(narg-11,&arg[11]);
// random number generator, same for all procs
random_equal = new RanPark(lmp,seed);
// random number generator, not the same for all procs
random_unequal = new RanPark(lmp,seed);
// error checks on region and its extent being inside simulation box
region_xlo = region_xhi = region_ylo = region_yhi = region_zlo = region_zhi = 0.0;
@ -109,16 +118,26 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||
region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])
error->all(FLERR,"Fix GCMC region extends outside simulation box");
// estimate region volume using MC trials
double coord[3];
int inside = 0;
int attempts = 10000000;
for (int i = 0; i < attempts; i++) {
coord[0] = region_xlo + random_equal->uniform() * (region_xhi-region_xlo);
coord[1] = region_ylo + random_equal->uniform() * (region_yhi-region_ylo);
coord[2] = region_zlo + random_equal->uniform() * (region_zhi-region_zlo);
if (domain->regions[iregion]->match(coord[0],coord[1],coord[2]) != 0) inside++;
}
double max_region_volume = (region_xhi - region_xlo)*
(region_yhi - region_ylo)*(region_zhi - region_zlo);
region_volume = max_region_volume*static_cast<double> (inside)/
static_cast<double> (attempts);
}
// random number generator, same for all procs
random_equal = new RanPark(lmp,seed);
// random number generator, not the same for all procs
random_unequal = new RanPark(lmp,seed);
// compute the number of MC cycles that occur nevery timesteps
ncycles = nexchanges + nmcmoves;
@ -336,7 +355,8 @@ void FixGCMC::pre_exchange()
sublo = domain->sublo;
subhi = domain->subhi;
volume = domain->xprd * domain->yprd * domain->zprd;
if (regionflag) volume = region_volume;
else volume = domain->xprd * domain->yprd * domain->zprd;
update_gas_atoms_list();

1
src/MC/fix_gcmc.h
View File

@ -88,6 +88,7 @@ class FixGCMC : public Fix {
double beta,zz,sigma,volume;
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;