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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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#include <algorithm> |
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#include <iostream> |
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#include <map> |
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#include "primitives/Molecule.hpp" |
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#include "io/RestWriter.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "io/basic_teebuf.hpp" |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#define TAKE_THIS_TAG_INT 1 |
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#define TAKE_THIS_TAG_REAL 2 |
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#endif //is_mpi |
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namespace oopse { |
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RestWriter::RestWriter(SimInfo* info) : |
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info_(info) { |
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//we use master - slave mode, only master node writes to disk |
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outName = info_->getRestFileName(); |
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info_(info), outName_(info_->getRestFileName()) { |
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} |
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RestWriter::~RestWriter() {} |
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void RestWriter::writeZangle(){ |
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void RestWriter::writeZAngFile() { |
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std::ostream* zangStream; |
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#ifdef IS_MPI |
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if (worldRank == 0) { |
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#endif // is_mpi |
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zangStream = new std::ofstream(outName_.c_str()); |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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writeZangle(*zangStream); |
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#ifdef IS_MPI |
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if (worldRank == 0) { |
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#endif // is_mpi |
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delete zangStream; |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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void RestWriter::writeZangle(std::ostream& finalOut){ |
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const int BUFFERSIZE = 2000; |
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char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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std::ofstream finalOut; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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SimInfo::MoleculeIterator mi; |
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Molecule::IntegrableObjectIterator ii; |
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif |
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finalOut.open( outName.c_str(), std::ios::out | std::ios::trunc ); |
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if( !finalOut ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for zAngle output.\n", |
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outName ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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#ifndef IS_MPI |
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// first we do output for the single processor version |
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finalOut |
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sprintf( tempBuffer, |
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"%14.10lf\n", |
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integrableObject->getZangle()); |
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strcpy( writeLine, tempBuffer ); |
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finalOut << writeLine; |
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strcpy( writeLine, tempBuffer ); |
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finalOut << writeLine; |
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} |
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} |
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#else |
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int nproc; |
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MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
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const int masterNode = 0; |
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int myNode = worldRank; |
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std::vector<int> tmpNIntObjects(nproc, 0); |
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std::vector<int> nIntObjectsInProc(nproc, 0); |
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tmpNIntObjects[myNode] = info_->getNGlobalIntegrableObjects(); |
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//do MPI_ALLREDUCE to exchange the total number of atoms, rigidbodies and cutoff groups |
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MPI_Allreduce(&tmpNIntObjects[0], &nIntObjectsInProc[0], nproc, MPI_INT, |
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MPI_SUM, MPI_COMM_WORLD); |
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MPI_Status ierr; |
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int intObIndex; |
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double zAngle; |
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if (masterNode == 0) { |
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std::map<int, double> zAngData; |
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int vecLength; |
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RealType zAngle; |
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std::vector<int> gIndex; |
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std::vector<RealType> zValues; |
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if (worldRank == masterNode) { |
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std::map<int, RealType> zAngData; |
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for(int i = 0 ; i < nproc; ++i) { |
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if (i == masterNode) { |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(ii)) { |
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intObIndex = integrableObject->getGlobalIndex() ; |
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intObIndex = integrableObject->getGlobalIntegrableObjectIndex(); |
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zAngle = integrableObject->getZangle(); |
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zAngData.insert(pair<int, double>(intObIndex, zAngle)); |
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zAngData.insert(std::pair<int, RealType>(intObIndex, zAngle)); |
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} |
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} |
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} else { |
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for(int k = 0; k < nIntObjectsInProc[i]; ++k) { |
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MPI_Recv(&intObIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD,&ierr); |
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MPI_Recv(&zAngle, 1, MPI_DOUBLE, i, 0, MPI_COMM_WORLD,&ierr); |
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zAngData.insert(pair<int, double>(intObIndex, zAngle)); |
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} |
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MPI_Recv(&vecLength, 1, MPI_INT, i, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &ierr); |
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// make sure the vectors are the right size for the incoming data |
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gIndex.resize(vecLength); |
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zValues.resize(vecLength); |
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MPI_Recv(&gIndex[0], vecLength, MPI_INT, i, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &ierr); |
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MPI_Recv(&zValues[0], vecLength, MPI_REALTYPE, i, |
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TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr); |
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for (int k = 0; k < vecLength; k++){ |
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zAngData.insert(std::pair<int, RealType>(gIndex[k], zValues[k])); |
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} |
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gIndex.clear(); |
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zValues.clear(); |
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} |
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} |
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finalOut |
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<< info_->getSnapshotManager()->getCurrentSnapshot()->getTime() |
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<< " : omega values at this time\n"; |
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finalOut << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() |
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<< " : omega values at this time\n"; |
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std::map<int, double>::iterator l; |
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std::map<int, RealType>::iterator l; |
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for (l = zAngData.begin(); l != zAngData.end(); ++l) { |
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finalOut << l->second << "\n"; |
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sprintf( tempBuffer, |
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"%14.10lf\n", |
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l->second); |
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strcpy( writeLine, tempBuffer ); |
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finalOut << writeLine; |
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} |
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} else { |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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mol = info_->nextMolecule(mi)) { |
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for (integrableObject = mol->beginIntegrableObject(ii); |
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integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(ii)) { |
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intObIndex = integrableObject->getGlobalIndex(); |
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zAngle = integrableObject->getZangle(); |
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MPI_Send(&intObIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); |
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MPI_Send(&zAngle, 1, MPI_DOUBLE, masterNode, 0, MPI_COMM_WORLD); |
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} |
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// pack up and send the appropriate info to the master node |
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for(int j = 1; j < nproc; ++j) { |
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if (worldRank == j) { |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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mol = info_->nextMolecule(mi)) { |
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for (integrableObject = mol->beginIntegrableObject(ii); |
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integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(ii)) { |
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// build a vector of the indicies |
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intObIndex = integrableObject->getGlobalIntegrableObjectIndex(); |
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gIndex.push_back(intObIndex); |
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// build a vector of the zAngle values |
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zAngle = integrableObject->getZangle(); |
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zValues.push_back(zAngle); |
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} |
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} |
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// let's send these vectors to the master node so that it |
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// can sort them and write to the disk |
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vecLength = gIndex.size(); |
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MPI_Send(&vecLength, 1, MPI_INT, masterNode, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
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MPI_Send(&gIndex[0], vecLength, MPI_INT, masterNode, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
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MPI_Send(&zValues[0], vecLength, MPI_REALTYPE, masterNode, |
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TAKE_THIS_TAG_REAL, MPI_COMM_WORLD); |
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} |
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} |
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} |
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#endif |
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#ifdef IS_MPI |
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finalOut.close(); |
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#endif |
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} |
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} |
