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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4223 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-06-02 20:24:06 +00:00
parent 5eb3f0afe0
commit 9a4a2f283b
1 changed files with 14 additions and 15 deletions
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29
src/fix_evaporate.cpp
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@ -185,19 +185,20 @@ void FixEvaporate::pre_exchange()
MPI_Allreduce(&ncount,&nall,1,MPI_INT,MPI_SUM,world);
MPI_Scan(&ncount,&nbefore,1,MPI_INT,MPI_SUM,world);
nbefore -= ncount;
// nwhack = total number of atoms to delete
// ndel = total # of atom deletions, in or out of region
// mark[] = 1 if deleted
int nwhack = MIN(nflux,nall);
int ndel = 0;
for (i = 0; i < nlocal; i++) mark[i] = 0;
// atomic deletions
// choose atoms randomly across all procs and mark them for deletion
// shrink eligible list as my atoms get marked
// keep ndel,ncount,nall,nbefore current after each atom deletion
if (molflag == 0) {
for (i = 0; i < nwhack; i++) {
while (nall && ndel < nflux) {
iwhichglobal = static_cast<int> (nall*random->uniform());
if (iwhichglobal < nbefore) nbefore--;
else if (iwhichglobal < nbefore + ncount) {
@ -206,7 +207,8 @@ void FixEvaporate::pre_exchange()
list[iwhichlocal] = list[ncount-1];
ncount--;
}
nall--;
ndel++;
nall--;
}
// molecule deletions
@ -214,13 +216,13 @@ void FixEvaporate::pre_exchange()
// bcast mol ID and delete all atoms in that molecule on any proc
// update deletion count by total # of atoms in molecule
// shrink list of eligible candidates as any of my atoms get marked
// keep ndel,ncount,nall,nbefore current after each molecule deletion
} else {
int me,proc,iatom,imolecule,ndelone,ndelall;
int *molecule = atom->molecule;
int ndel = 0;
while (ndel < nwhack) {
while (nall && ndel < nflux) {
// pick an iatom,imolecule on proc me to delete
@ -233,7 +235,7 @@ void FixEvaporate::pre_exchange()
} else me = -1;
// bcast mol ID to delete all atoms from
// only delete original iatom if mol ID = 0
// delete single iatom if mol ID = 0
MPI_Allreduce(&me,&proc,1,MPI_INT,MPI_MAX,world);
MPI_Bcast(&imolecule,1,MPI_INT,proc,world);
@ -258,13 +260,10 @@ void FixEvaporate::pre_exchange()
} else i++;
}
// ndel = total # of atoms deleted in this molecule
// update ndel,ncount,nall,nbefore
MPI_Allreduce(&ndelone,&ndelall,1,MPI_INT,MPI_SUM,world);
ndel += ndelall;
// update ncount,nall,nbefore after each molecule deletion
MPI_Allreduce(&ncount,&nall,1,MPI_INT,MPI_SUM,world);
MPI_Scan(&ncount,&nbefore,1,MPI_INT,MPI_SUM,world);
nbefore -= ncount;
@ -287,8 +286,8 @@ void FixEvaporate::pre_exchange()
// if global map exists, reset it now instead of waiting for comm
// since deleting atoms messes up ghosts
atom->natoms -= nwhack;
if (nwhack && atom->map_style) {
atom->natoms -= ndel;
if (ndel && atom->map_style) {
atom->nghost = 0;
atom->map_init();
atom->map_set();
@ -296,7 +295,7 @@ void FixEvaporate::pre_exchange()
// statistics
ndeleted += nwhack;
ndeleted += ndel;
next_reneighbor = update->ntimestep + nevery;
}