/*
* Empty implementation, to be filled by derived classes.
*/
bool ReplicaMove::move()
{
MPI::Request request[8];
MPI::Status status;
double ptParam, myWeight, ptWeight;
int isLeft, iAccept, myPort, ptPort;
System::MoleculeIterator molIter;
Molecule::AtomIterator atomPtr;
int iA;
// Default value for idle processor
isLeft = -1;
iAccept = 0;
// Idenfity active processor and its parter ID; left one has smaller ID.
if ((myId_ + xFlag_)%2 == 0 && myId_ < nProcs_-1) {
isLeft = 1;
ptId_ = myId_ + 1;
} else if ((myId_ + xFlag_)%2 == 1 && myId_ > 0) {
isLeft = 0;
ptId_ = myId_ - 1;
}
// Start to talk with partner
if (isLeft == 1 || isLeft == 0) {
// Set the port value for message tag
myPort = myId_%2;
ptPort = ptId_%2;
// Update accumulator
repxAttempt_[isLeft] += 1;
// Exchange coupling parameters with partner
request[0] = communicatorPtr_->Irecv(&ptParam, 1, MPI::DOUBLE, ptId_,
TagParam[ptPort]);
request[1] = communicatorPtr_->Isend(&myParam_, 1, MPI::DOUBLE, ptId_,
TagParam[myPort]);
// Synchronizing
request[0].Wait();
request[1].Wait();
// Evaluating energy change.
myWeight = system().perturbation().difference(ptParam);
// Collect tempering weights and make decision
if (isLeft == 1) {
// Receive energy difference from the right box
request[2] = communicatorPtr_->Irecv(&ptWeight, 1, MPI::DOUBLE,
ptId_, TagDecision[ptPort]);
request[2].Wait();
// Metropolis test
iAccept = system().simulation().random().
metropolis(exp(-myWeight - ptWeight)) ? 1 : 0;
// Output the two weights and the metropolis of their summation.
// energyFile_ << setw(10) << myWeight << setw(10)
// << ptWeight << setw(2) << iAccept << std::endl;
// Send decision to the right box
request[3] = communicatorPtr_->Isend(&iAccept, 1, MPI::INT,
ptId_, TagDecision[myPort]);
request[3].Wait();
} else {
// Send energy difference to the left box
request[2] = communicatorPtr_->Isend(&myWeight, 1, MPI::DOUBLE,
ptId_, TagDecision[myPort]);
request[2].Wait();
// Receive decision from the left box
request[3] = communicatorPtr_->Irecv(&iAccept, 1, MPI::INT,
ptId_, TagDecision[ptPort]);
request[3].Wait();
}
// Exchange particle configurations if the move is accepted
if (iAccept == 1) {
// Update accumulator
repxAccept_[isLeft] += 1;
// Pack atomic positions and types.
iA = 0;
for (int iSpec=0; iSpec < system().simulation().nSpecies(); ++iSpec){
for (system().begin(iSpec, molIter); !molIter.isEnd(); ++molIter){
for (molIter->begin(atomPtr); !atomPtr.isEnd(); ++atomPtr) {
myPositionPtr_[iA] = atomPtr->position();
iA++;
}
}
}
// Accomodate new configuration.
request[4] = communicatorPtr_->Irecv(ptPositionPtr_, iA,
MpiTraits<Vector>::type, ptId_, TagConfig[ptPort]);
// Send old configuration.
request[5] = communicatorPtr_->Isend(myPositionPtr_, iA,
MpiTraits<Vector>::type, ptId_, TagConfig[myPort]);
request[4].Wait();
request[5].Wait();
// Adopt the new atomic positions.
iA = 0;
for (int iSpec=0; iSpec < system().simulation().nSpecies(); ++iSpec){
for (system().begin(iSpec, molIter); !molIter.isEnd(); ++molIter){
for (molIter->begin(atomPtr); !atomPtr.isEnd(); ++atomPtr) {
atomPtr->position() = ptPositionPtr_[iA];
++iA;
}
}
}
// Notify component observers.
//notifyObservers(ptId_);
Notifier<int>::notifyObservers(ptId_);
} else {
}
}
// Output results needed to build exchange profile.
outputFile_ << ((isLeft != -1 && iAccept == 1) ? ptId_ : myId_)
<< std::endl;
// Flip the value of xFlag_ before exit.
xFlag_ = (xFlag_ == 0 ? 1 : 0);
return (iAccept == 1 ? true : false);
}
