| 85 |
|
|
| 86 |
|
myRandom = new randomSPRNG( baseSeed ); |
| 87 |
|
|
| 88 |
< |
a = (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; |
| 88 |
> |
a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; |
| 89 |
|
|
| 90 |
|
// Initialize things that we'll send out later: |
| 91 |
|
for (i = 0; i < mpiPlug->numberProcessors; i++ ) { |
| 136 |
|
add_atoms = compStamps[MolComponentType[i]]->getNAtoms(); |
| 137 |
|
new_atoms = old_atoms + add_atoms; |
| 138 |
|
|
| 139 |
– |
// If the processor already had too many atoms, just skip this |
| 140 |
– |
// processor and try again. |
| 141 |
– |
|
| 139 |
|
// If we've been through this loop too many times, we need |
| 140 |
|
// to just give up and assign the molecule to this processor |
| 141 |
|
// and be done with it. |
| 158 |
|
done = 1; |
| 159 |
|
continue; |
| 160 |
|
} |
| 164 |
– |
|
| 165 |
– |
if (old_atoms >= nTarget) continue; |
| 161 |
|
|
| 162 |
|
// If we can add this molecule to this processor without sending |
| 163 |
|
// it above nTarget, then go ahead and do it: |
| 174 |
|
} |
| 175 |
|
|
| 176 |
|
|
| 177 |
< |
// The only situation left is where old_atoms < nTarget, but |
| 178 |
< |
// new_atoms > nTarget. We want to accept this with some |
| 179 |
< |
// probability that dies off the farther we are from nTarget |
| 177 |
> |
// The only situation left is when new_atoms > nTarget. We |
| 178 |
> |
// want to accept this with some probability that dies off the |
| 179 |
> |
// farther we are from nTarget |
| 180 |
|
|
| 181 |
|
// roughly: x = new_atoms - nTarget |
| 182 |
|
// Pacc(x) = exp(- a * x) |
| 183 |
< |
// where a = 1 / (average atoms per molecule) |
| 183 |
> |
// where a = penalty / (average atoms per molecule) |
| 184 |
|
|
| 185 |
|
x = (double) (new_atoms - nTarget); |
| 186 |
|
y = myRandom->getRandom(); |
| 187 |
< |
|
| 188 |
< |
if (exp(- a * x) > y) { |
| 187 |
> |
|
| 188 |
> |
if (y < exp(- a * x)) { |
| 189 |
|
MolToProcMap[i] = which_proc; |
| 190 |
|
AtomsPerProc[which_proc] += add_atoms; |
| 191 |
|
for (j = 0 ; j < add_atoms; j++ ) { |
| 250 |
|
} |
| 251 |
|
} |
| 252 |
|
|
| 258 |
– |
std::cerr << "proc = " << mpiPlug->myNode << " atoms = " << natoms_local << "\n"; |
| 259 |
– |
|
| 253 |
|
MPI::COMM_WORLD.Allreduce(&nmol_local,&nmol_global,1,MPI_INT,MPI_SUM); |
| 254 |
|
MPI::COMM_WORLD.Allreduce(&natoms_local,&natoms_global,1,MPI_INT,MPI_SUM); |
| 255 |
|
|
| 296 |
|
int isError, i; |
| 297 |
|
int *globalIndex = new int[mpiPlug->myNlocal]; |
| 298 |
|
|
| 299 |
< |
for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex(); |
| 299 |
> |
// Fortran indexing needs to be increased by 1 in order to get the 2 languages to |
| 300 |
> |
// not barf |
| 301 |
|
|
| 302 |
+ |
for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex()+1; |
| 303 |
+ |
|
| 304 |
|
|
| 305 |
|
isError = 0; |
| 306 |
|
setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError ); |
