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 |
|
|