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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3165 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-09-22 23:08:40 +00:00
parent 0ef2356659
commit ad6d401806
2 changed files with 14 additions and 10 deletions
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21
src/comm.cpp
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@ -984,8 +984,9 @@ void Comm::reverse_comm_compute(Compute *compute)
can be used in place of exchange()
unlike exchange(), allows atoms to have moved arbitrarily long distances
first setup irregular comm pattern, then invoke it
for triclinic,
atoms must be in lamda coords (0-1) before irregular is called
atoms must be remapped to be inside simulation box before this is called
for triclinic:
atoms must be in lamda coords (0-1) before this is called
------------------------------------------------------------------------- */
void Comm::irregular()
@ -1012,6 +1013,8 @@ void Comm::irregular()
// loop over atoms, flag any that are not in my sub-box
// fill buffer with atoms leaving my box, using < and >=
// assign which proc it belongs to via irregular_lookup()
// if irregular_lookup() returns me, due to round-off
// in triclinic x2lamda(), then keep atom and don't send
// when atom is deleted, fill it in with last atom
AtomVec *avec = atom->avec;
@ -1028,13 +1031,15 @@ void Comm::irregular()
if (x[i][0] < sublo[0] || x[i][0] >= subhi[0] ||
x[i][1] < sublo[1] || x[i][1] >= subhi[1] ||
x[i][2] < sublo[2] || x[i][2] >= subhi[2]) {
if (nsend > maxsend) grow_send(nsend,1);
sizes[nsendatom] = avec->pack_exchange(i,&buf_send[nsend]);
nsend += sizes[nsendatom];
proclist[nsendatom] = irregular_lookup(x[i]);
nsendatom++;
avec->copy(nlocal-1,i);
nlocal--;
if (proclist[nsendatom] != me) {
if (nsend > maxsend) grow_send(nsend,1);
sizes[nsendatom] = avec->pack_exchange(i,&buf_send[nsend]);
nsend += sizes[nsendatom];
nsendatom++;
avec->copy(nlocal-1,i);
nlocal--;
} else i++;
} else i++;
}
atom->nlocal = nlocal;

3
src/fix_deform.cpp
View File

@ -562,8 +562,7 @@ void FixDeform::pre_exchange()
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
domain->remap(x[i],image[i]);
for (int i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);
domain->x2lamda(atom->nlocal);
comm->irregular();