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create_atoms subset: make 'fully parallel', fix bugs and typos

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jrgissing
2019-02-10 01:11:11 -07:00
parent 825facad75
commit df41ce6522
2 changed files with 43 additions and 47 deletions
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88
src/create_atoms.cpp
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@ -839,65 +839,61 @@ void CreateAtoms::add_lattice()
void CreateAtoms::get_subset()
{
enum{ATOMS,HOLES};
int i,j,temp,irand,mysubset,npicks,pickmode;
int i,j,temp,irand,npicks,mynpicks,pickmode;
double myrand;
if (nprocs > 1) {
int allnlatts[nprocs];
int allsubsets[nprocs];
double proc_sects[nprocs];
int allnlatts[nprocs];
int allsubsets[nprocs];
int localpicks[nprocs];
double proc_sects[nprocs];
MPI_Allgather(&nlatt, 1, MPI_INT, &allnlatts, 1, MPI_INT, world);
MPI_Allgather(&nlatt, 1, MPI_INT, &allnlatts, 1, MPI_INT, world);
if (me == 0) {
int ntotal = 0;
for (i = 0; i < nprocs; i++)
ntotal += allnlatts[i];
int ntotal = 0;
for (i = 0; i < nprocs; i++)
ntotal += allnlatts[i];
if (nsubset > ntotal)
error->one(FLERR,"Attempting to insert more particles than available lattice points");
if (nsubset > ntotal)
error->all(FLERR,"Attempting to insert more particles than available lattice points");
// define regions of unity based on a proc's fraction of total lattice points
proc_sects[0] = allnlatts[0]/ntotal;
for (i = 1; i < nprocs; i++)
proc_sects[i] = proc_sects[i-1] + (double) allnlatts[i] / (double) ntotal;
// define regions of unity based on a proc's fraction of total lattice points
proc_sects[0] = (double) allnlatts[0] / (double) ntotal;
for (i = 1; i < nprocs; i++)
proc_sects[i] = proc_sects[i-1] + (double) allnlatts[i] / (double) ntotal;
if (nsubset > ntotal/2) {
pickmode = HOLES;
npicks = ntotal - nsubset;
} else {
pickmode = ATOMS;
npicks = nsubset;
}
for (i = 0; i < nprocs; i++)
allsubsets[i] = 0;
for (i = 0; i < npicks; i++) {
myrand = ranlatt->uniform();
for (j = 0; j < nprocs; j++)
if (myrand < proc_sects[j]) {
allsubsets[j]++;
break;
}
}
if (pickmode == HOLES)
for (i = 0; i < nprocs; i++)
allsubsets[i] = allnlatts[i] - allsubsets[i];
}
MPI_Scatter(&allsubsets, 1, MPI_INT, &mysubset, 1, MPI_INT, 0, world);
if (nsubset > ntotal/2) {
pickmode = HOLES;
npicks = ntotal - nsubset;
} else {
if (nsubset > nlatt)
error->one(FLERR,"Attempting to insert more particles than available lattice points");
mysubset = nsubset;
pickmode = ATOMS;
npicks = nsubset;
}
mynpicks = npicks/nprocs;
if (me == 0) mynpicks = npicks - (nprocs-1)*(mynpicks);
for (i = 0; i < nprocs; i++)
localpicks[i] = 0;
for (i = 0; i < mynpicks; i++) {
myrand = ranlatt->uniform();
for (j = 0; j < nprocs; j++)
if (myrand < proc_sects[j]) {
localpicks[j]++;
break;
}
}
MPI_Allreduce(&localpicks[0],&allsubsets[0],nprocs,MPI_INT,MPI_SUM,world);
if (pickmode == HOLES)
for (i = 0; i < nprocs; i++)
allsubsets[i] = allnlatts[i] - allsubsets[i];
// each processor chooses its random lattice points
memory->create(flag,nlatt,"create_atoms:flag");
for (i = 0; i < nlatt; i++)
if (i < mysubset)
if (i < allsubsets[me])
flag[i] = 1;
else
flag[i] = 0;

2
src/create_atoms.h
View File

@ -162,7 +162,7 @@ E: Attempting to insert more particles than available lattice points
Self-explanatory.
W: Specifying an 'randnpos' value of '0' is equivalent to no 'randnpos' keyword
W: Specifying an 'subset' value of '0' is equivalent to no 'subset' keyword
Self-explanatory.