--- trunk/OOPSE/libmdtools/DumpWriter.cpp 2004/01/08 17:40:56 907 +++ trunk/OOPSE/libmdtools/DumpWriter.cpp 2004/01/13 15:46:49 929 @@ -3,6 +3,8 @@ #include #include #include +#include +#include #ifdef IS_MPI #include @@ -26,15 +28,14 @@ DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ if(worldRank == 0 ){ #endif // is_mpi - strcpy( outName, entry_plug->sampleName ); - outFile.open(outName, ios::out | ios::trunc ); + dumpFile.open(entry_plug->sampleName, ios::out | ios::trunc ); - if( !outFile ){ + if( !dumpFile ){ sprintf( painCave.errMsg, "Could not open \"%s\" for dump output.\n", - outName); + entry_plug->sampleName); painCave.isFatal = 1; simError(); } @@ -44,6 +45,9 @@ DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ #ifdef IS_MPI } + //sort the local atoms by global index + sortByGlobalIndex(); + sprintf( checkPointMsg, "Sucessfully opened output file for dumping.\n"); MPIcheckPoint(); @@ -56,33 +60,114 @@ DumpWriter::~DumpWriter( ){ if(worldRank == 0 ){ #endif // is_mpi - outFile.close(); + dumpFile.close(); #ifdef IS_MPI } #endif // is_mpi } -void DumpWriter::writeDump( double currentTime ){ +#ifdef IS_MPI +/** + * A hook function to load balancing + */ + +void DumpWriter::update(){ + sortByGlobalIndex(); +} + +/** + * Auxiliary sorting function + */ + +bool indexSortingCriterion(const pair& p1, const pair& p2){ + return p1.second < p2.second; +} + +/** + * Sorting the local index by global index + */ + +void DumpWriter::sortByGlobalIndex(){ + Atom** atoms = entry_plug->atoms; + + indexArray.clear(); + + for(int i = 0; i < mpiSim->getMyNlocal();i++) + indexArray.push_back(make_pair(i, atoms[i]->getGlobalIndex())); + + sort(indexArray.begin(), indexArray.end(), indexSortingCriterion); +} +#endif + +void DumpWriter::writeDump(double currentTime){ + +// write to eor file + writeFinal(currentTime); + +//write to dump file + writeFrame(dumpFile, currentTime); + +} + +void DumpWriter::writeFinal(double currentTime){ + + ofstream finalOut; + + //Open eor file +#ifdef IS_MPI + if(worldRank == 0 ){ +#endif // is_mpi + + finalOut.open( entry_plug->finalName, ios::out | ios::trunc ); + if( !finalOut ){ + sprintf( painCave.errMsg, + "Could not open \"%s\" for final dump output.\n", + entry_plug->finalName ); + painCave.isFatal = 1; + simError(); + } + +#ifdef IS_MPI + } +#endif + + //write to eor file + writeFrame(finalOut, currentTime); + + //close eor file +#ifdef IS_MPI + if(worldRank == 0 ){ + finalOut.close(); + } +#endif // is_mpi + +} + +void DumpWriter::writeFrame( ofstream& outFile, double currentTime ){ + const int BUFFERSIZE = 2000; - const int MINIBUFFERSIZE = 10; + const int MINIBUFFERSIZE = 100; char tempBuffer[BUFFERSIZE]; char writeLine[BUFFERSIZE]; int i; + #ifdef IS_MPI - int j, which_node, done, which_atom, local_index; - double atomTransData[6]; - double atomOrientData[7]; + + int *potatoes; + int myPotato; + + int nProc; + int j, which_node, done, which_atom, local_index, currentIndex; + double atomData6[6]; + double atomData13[13]; int isDirectional; char* atomTypeString; - int me; - int atomTypeTag; - int atomIsDirectionalTag; - int atomTransDataTag; - int atomOrientDataTag; + char MPIatomTypeString[MINIBUFFERSIZE]; + #else //is_mpi int nAtoms = entry_plug->n_atoms; #endif //is_mpi @@ -92,10 +177,6 @@ void DumpWriter::writeDump( double currentTime ){ Atom** atoms = entry_plug->atoms; double pos[3], vel[3]; - // write current frame to the eor file - - this->writeFinal( currentTime ); - #ifndef IS_MPI outFile << nAtoms << "\n"; @@ -153,14 +234,19 @@ void DumpWriter::writeDump( double currentTime ){ outFile << writeLine; } - outFile.flush(); #else // is_mpi - // first thing first, suspend fatalities. - painCave.isEventLoop = 1; + /* code to find maximum tag value */ + + int *tagub, flag, MAXTAG; + MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); + if (flag) { + MAXTAG = *tagub; + } else { + MAXTAG = 32767; + } - int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone int haveError; MPI_Status istatus; @@ -169,6 +255,15 @@ void DumpWriter::writeDump( double currentTime ){ // write out header and node 0's coordinates if( worldRank == 0 ){ + + // Node 0 needs a list of the magic potatoes for each processor; + + nProc = mpiSim->getNumberProcessors(); + potatoes = new int[nProc]; + + for (i = 0; i < nProc; i++) + potatoes[i] = 0; + outFile << mpiSim->getTotAtoms() << "\n"; outFile << currentTime << ";\t" @@ -187,58 +282,71 @@ void DumpWriter::writeDump( double currentTime ){ outFile << entry_plug->the_integrator->getAdditionalParameters(); outFile << endl; outFile.flush(); + + currentIndex = 0; for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { + // Get the Node number which has this atom; - + which_node = AtomToProcMap[i]; - + if (which_node != 0) { - - atomTypeTag = 4*i; - atomIsDirectionalTag = 4*i + 1; - atomTransDataTag = 4*i + 2; - atomOrientDataTag = 4*i + 3; - MPI_Recv(atomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, - atomTypeTag, MPI_COMM_WORLD, &istatus); + if (potatoes[which_node] + 3 >= MAXTAG) { + // The potato was going to exceed the maximum value, + // so wrap this processor potato back to 0: + + potatoes[which_node] = 0; + MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); + + } + + myPotato = potatoes[which_node]; - MPI_Recv(&isDirectional, 1, MPI_INT, which_node, - atomIsDirectionalTag, MPI_COMM_WORLD, &istatus); + MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, + myPotato, MPI_COMM_WORLD, &istatus); - MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node, - atomTransDataTag, MPI_COMM_WORLD, &istatus); + atomTypeString = MPIatomTypeString; + + myPotato++; - if (isDirectional) { + MPI_Recv(&isDirectional, 1, MPI_INT, which_node, + myPotato, MPI_COMM_WORLD, &istatus); + + myPotato++; - MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node, - atomOrientDataTag, MPI_COMM_WORLD, &istatus); - + if (isDirectional) { + MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, + myPotato, MPI_COMM_WORLD, &istatus); + } else { + MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, + myPotato, MPI_COMM_WORLD, &istatus); } + + myPotato++; + potatoes[which_node] = myPotato; } else { haveError = 0; which_atom = i; - local_index=-1; - - for (j=0; (jgetMyNlocal()) && (local_index < 0); j++) { - if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; - } - - if (local_index != -1) { - + + local_index = indexArray[currentIndex].first; + + if (which_atom == indexArray[currentIndex].second) { + atomTypeString = atoms[local_index]->getType(); atoms[local_index]->getPos(pos); - atoms[local_index]->getVel(vel); + atoms[local_index]->getVel(vel); - atomTransData[0] = pos[0]; - atomTransData[1] = pos[1]; - atomTransData[2] = pos[2]; + atomData6[0] = pos[0]; + atomData6[1] = pos[1]; + atomData6[2] = pos[2]; - atomTransData[3] = vel[0]; - atomTransData[4] = vel[1]; - atomTransData[5] = vel[2]; + atomData6[3] = vel[0]; + atomData6[4] = vel[1]; + atomData6[5] = vel[2]; isDirectional = 0; @@ -248,17 +356,20 @@ void DumpWriter::writeDump( double currentTime ){ dAtom = (DirectionalAtom *)atoms[local_index]; dAtom->getQ( q ); - - atomOrientData[0] = q[0]; - atomOrientData[1] = q[1]; - atomOrientData[2] = q[2]; - atomOrientData[3] = q[3]; - atomOrientData[4] = dAtom->getJx(); - atomOrientData[5] = dAtom->getJy(); - atomOrientData[6] = dAtom->getJz(); + for (int j = 0; j < 6 ; j++) + atomData13[j] = atomData6[j]; + + atomData13[6] = q[0]; + atomData13[7] = q[1]; + atomData13[8] = q[2]; + atomData13[9] = q[3]; + + atomData13[10] = dAtom->getJx(); + atomData13[11] = dAtom->getJy(); + atomData13[12] = dAtom->getJz(); } - + } else { sprintf(painCave.errMsg, "Atom %d not found on processor %d\n", @@ -266,53 +377,65 @@ void DumpWriter::writeDump( double currentTime ){ haveError= 1; simError(); } - + if(haveError) DieDieDie(); - - // If we've survived to here, format the line: - sprintf( tempBuffer, - "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", - atomTypeString, - atomTransData[0], - atomTransData[1], - atomTransData[2], - atomTransData[3], - atomTransData[4], - atomTransData[5]); + currentIndex ++; + } + // If we've survived to here, format the line: + + if (!isDirectional) { + + sprintf( writeLine, + "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", + atomTypeString, + atomData6[0], + atomData6[1], + atomData6[2], + atomData6[3], + atomData6[4], + atomData6[5]); - strcpy( writeLine, tempBuffer ); - - if (isDirectional) { - - sprintf( tempBuffer, - "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", - atomOrientData[0], - atomOrientData[1], - atomOrientData[2], - atomOrientData[3], - atomOrientData[4], - atomOrientData[5], - atomOrientData[6]); - strcat( writeLine, tempBuffer ); - - } else { - strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); - } - - outFile << writeLine; - outFile.flush(); + strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); + + } else { + + sprintf( writeLine, + "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", + atomTypeString, + atomData13[0], + atomData13[1], + atomData13[2], + atomData13[3], + atomData13[4], + atomData13[5], + atomData13[6], + atomData13[7], + atomData13[8], + atomData13[9], + atomData13[10], + atomData13[11], + atomData13[12]); + } + + outFile << writeLine; } + outFile.flush(); sprintf( checkPointMsg, "Sucessfully took a dump.\n"); MPIcheckPoint(); - + delete[] potatoes; } else { // worldRank != 0, so I'm a remote node. + + // Set my magic potato to 0: + + myPotato = 0; + currentIndex = 0; for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { @@ -320,24 +443,32 @@ void DumpWriter::writeDump( double currentTime ){ if (AtomToProcMap[i] == worldRank) { - local_index=-1; - for (j=0; (jgetMyNlocal()) && (local_index < 0); j++) { - if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; + if (myPotato + 3 >= MAXTAG) { + + // The potato was going to exceed the maximum value, + // so wrap this processor potato back to 0 (and block until + // node 0 says we can go: + + MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); + } - if (local_index != -1) { + which_atom = i; + local_index = indexArray[currentIndex].first; + + if (which_atom == indexArray[currentIndex].second) { atomTypeString = atoms[local_index]->getType(); atoms[local_index]->getPos(pos); atoms[local_index]->getVel(vel); - atomTransData[0] = pos[0]; - atomTransData[1] = pos[1]; - atomTransData[2] = pos[2]; + atomData6[0] = pos[0]; + atomData6[1] = pos[1]; + atomData6[2] = pos[2]; - atomTransData[3] = vel[0]; - atomTransData[4] = vel[1]; - atomTransData[5] = vel[2]; + atomData6[3] = vel[0]; + atomData6[4] = vel[1]; + atomData6[5] = vel[2]; isDirectional = 0; @@ -348,14 +479,17 @@ void DumpWriter::writeDump( double currentTime ){ dAtom = (DirectionalAtom *)atoms[local_index]; dAtom->getQ( q ); - atomOrientData[0] = q[0]; - atomOrientData[1] = q[1]; - atomOrientData[2] = q[2]; - atomOrientData[3] = q[3]; + for (int j = 0; j < 6 ; j++) + atomData13[j] = atomData6[j]; + + atomData13[6] = q[0]; + atomData13[7] = q[1]; + atomData13[8] = q[2]; + atomData13[9] = q[3]; - atomOrientData[4] = dAtom->getJx(); - atomOrientData[5] = dAtom->getJy(); - atomOrientData[6] = dAtom->getJz(); + atomData13[10] = dAtom->getJx(); + atomData13[11] = dAtom->getJy(); + atomData13[12] = dAtom->getJz(); } } else { @@ -366,411 +500,46 @@ void DumpWriter::writeDump( double currentTime ){ simError(); } - // I've survived this far, so send off the data! + strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); - atomTypeTag = 4*i; - atomIsDirectionalTag = 4*i + 1; - atomTransDataTag = 4*i + 2; - atomOrientDataTag = 4*i + 3; + // null terminate the string before sending (just in case): + MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; - MPI_Send(atomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, - atomTypeTag, MPI_COMM_WORLD); + MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, + myPotato, MPI_COMM_WORLD); + myPotato++; + MPI_Send(&isDirectional, 1, MPI_INT, 0, - atomIsDirectionalTag, MPI_COMM_WORLD); + myPotato, MPI_COMM_WORLD); - MPI_Send(atomTransData, 6, MPI_DOUBLE, 0, - atomTransDataTag, MPI_COMM_WORLD); - + myPotato++; + if (isDirectional) { - MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0, - atomOrientDataTag, MPI_COMM_WORLD); + MPI_Send(atomData13, 13, MPI_DOUBLE, 0, + myPotato, MPI_COMM_WORLD); - } - - } - } - - sprintf( checkPointMsg, - "Sucessfully took a dump.\n"); - MPIcheckPoint(); - - } - - painCave.isEventLoop = 0; - -#endif // is_mpi -} - -void DumpWriter::writeFinal(double finalTime){ - - char finalName[500]; - ofstream finalOut; - - const int BUFFERSIZE = 2000; - const int MINIBUFFERSIZE = 10; - char tempBuffer[BUFFERSIZE]; - char writeLine[BUFFERSIZE]; - - double q[4]; - DirectionalAtom* dAtom; - Atom** atoms = entry_plug->atoms; - int i; -#ifdef IS_MPI - int j, which_node, done, which_atom, local_index; - double atomTransData[6]; - double atomOrientData[7]; - int isDirectional; - char* atomTypeString; - int atomTypeTag; - int atomIsDirectionalTag; - int atomTransDataTag; - int atomOrientDataTag; -#else //is_mpi - int nAtoms = entry_plug->n_atoms; -#endif //is_mpi - - double pos[3], vel[3]; - -#ifdef IS_MPI - if(worldRank == 0 ){ -#endif // is_mpi - - strcpy( finalName, entry_plug->finalName ); - - finalOut.open( finalName, ios::out | ios::trunc ); - if( !finalOut ){ - sprintf( painCave.errMsg, - "Could not open \"%s\" for final dump output.\n", - finalName ); - painCave.isFatal = 1; - simError(); - } - - // finalOut.setf( ios::scientific ); - -#ifdef IS_MPI - } - - sprintf(checkPointMsg,"Opened file for final configuration\n"); - MPIcheckPoint(); - -#endif //is_mpi - - -#ifndef IS_MPI - - finalOut << nAtoms << "\n"; - - finalOut << finalTime << ";\t" - << entry_plug->Hmat[0][0] << "\t" - << entry_plug->Hmat[1][0] << "\t" - << entry_plug->Hmat[2][0] << ";\t" - - << entry_plug->Hmat[0][1] << "\t" - << entry_plug->Hmat[1][1] << "\t" - << entry_plug->Hmat[2][1] << ";\t" - - << entry_plug->Hmat[0][2] << "\t" - << entry_plug->Hmat[1][2] << "\t" - << entry_plug->Hmat[2][2] << ";"; - - //write out additional parameters, such as chi and eta - finalOut << entry_plug->the_integrator->getAdditionalParameters(); - finalOut << endl; - - for( i=0; igetPos(pos); - atoms[i]->getVel(vel); - - sprintf( tempBuffer, - "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", - atoms[i]->getType(), - pos[0], - pos[1], - pos[2], - vel[0], - vel[1], - vel[2]); - strcpy( writeLine, tempBuffer ); - - if( atoms[i]->isDirectional() ){ - - dAtom = (DirectionalAtom *)atoms[i]; - dAtom->getQ( q ); - - sprintf( tempBuffer, - "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", - q[0], - q[1], - q[2], - q[3], - dAtom->getJx(), - dAtom->getJy(), - dAtom->getJz()); - strcat( writeLine, tempBuffer ); - } - else - strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); - - finalOut << writeLine; - } - finalOut.flush(); - finalOut.close(); - -#else // is_mpi - - // first thing first, suspend fatalities. - painCave.isEventLoop = 1; - - int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone - int haveError; - - MPI_Status istatus; - int *AtomToProcMap = mpiSim->getAtomToProcMap(); - - // write out header and node 0's coordinates - - if( worldRank == 0 ){ - finalOut << mpiSim->getTotAtoms() << "\n"; - - finalOut << finalTime << ";\t" - << entry_plug->Hmat[0][0] << "\t" - << entry_plug->Hmat[1][0] << "\t" - << entry_plug->Hmat[2][0] << ";\t" - - << entry_plug->Hmat[0][1] << "\t" - << entry_plug->Hmat[1][1] << "\t" - << entry_plug->Hmat[2][1] << ";\t" - - << entry_plug->Hmat[0][2] << "\t" - << entry_plug->Hmat[1][2] << "\t" - << entry_plug->Hmat[2][2] << ";"; - - finalOut << entry_plug->the_integrator->getAdditionalParameters(); - finalOut << endl; - finalOut.flush(); - for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { - // Get the Node number which has this atom; - - which_node = AtomToProcMap[i]; - - if (which_node != 0) { - - atomTypeTag = 4*i; - atomIsDirectionalTag = 4*i + 1; - atomTransDataTag = 4*i + 2; - atomOrientDataTag = 4*i + 3; - - MPI_Recv(atomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, - atomTypeTag, MPI_COMM_WORLD, &istatus); - - MPI_Recv(&isDirectional, 1, MPI_INT, which_node, - atomIsDirectionalTag, MPI_COMM_WORLD, &istatus); - - MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node, - atomTransDataTag, MPI_COMM_WORLD, &istatus); - - if (isDirectional) { - - MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node, - atomOrientDataTag, MPI_COMM_WORLD, &istatus); - - } - - } else { - - haveError = 0; - which_atom = i; - local_index=-1; - - for (j=0; (jgetMyNlocal()) && (local_index < 0); j++) { - if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; - } - - if (local_index != -1) { - - atomTypeString = atoms[local_index]->getType(); - - atoms[local_index]->getPos(pos); - atoms[local_index]->getVel(vel); - - atomTransData[0] = pos[0]; - atomTransData[1] = pos[1]; - atomTransData[2] = pos[2]; - - atomTransData[3] = vel[0]; - atomTransData[4] = vel[1]; - atomTransData[5] = vel[2]; - - isDirectional = 0; - - if( atoms[local_index]->isDirectional() ){ - - isDirectional = 1; - - dAtom = (DirectionalAtom *)atoms[local_index]; - dAtom->getQ( q ); - - atomOrientData[0] = q[0]; - atomOrientData[1] = q[1]; - atomOrientData[2] = q[2]; - atomOrientData[3] = q[3]; - - atomOrientData[4] = dAtom->getJx(); - atomOrientData[5] = dAtom->getJy(); - atomOrientData[6] = dAtom->getJz(); - } - } else { - sprintf(painCave.errMsg, - "Atom %d not found on processor %d\n", - i, worldRank ); - haveError= 1; - simError(); - } - if(haveError) DieDieDie(); - - // If we've survived to here, format the line: - - sprintf( tempBuffer, - "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", - atomTypeString, - atomTransData[0], - atomTransData[1], - atomTransData[2], - atomTransData[3], - atomTransData[4], - atomTransData[5]); - - strcpy( writeLine, tempBuffer ); - - if (isDirectional) { - - sprintf( tempBuffer, - "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", - atomOrientData[0], - atomOrientData[1], - atomOrientData[2], - atomOrientData[3], - atomOrientData[4], - atomOrientData[5], - atomOrientData[6]); - strcat( writeLine, tempBuffer ); - - } else { - strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); + MPI_Send(atomData6, 6, MPI_DOUBLE, 0, + myPotato, MPI_COMM_WORLD); } - finalOut << writeLine; - finalOut.flush(); + myPotato++; + currentIndex++; } } - finalOut.flush(); sprintf( checkPointMsg, "Sucessfully took a dump.\n"); MPIcheckPoint(); - } else { - - // worldRank != 0, so I'm a remote node. - - for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { - - // Am I the node which has this atom? - - if (AtomToProcMap[i] == worldRank) { - - local_index=-1; - for (j=0; (jgetMyNlocal()) && (local_index < 0); j++) { - if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; - } - if (local_index != -1) { - - atomTypeString = atoms[local_index]->getType(); - - atoms[local_index]->getPos(pos); - atoms[local_index]->getVel(vel); - - atomTransData[0] = pos[0]; - atomTransData[1] = pos[1]; - atomTransData[2] = pos[2]; - - atomTransData[3] = vel[0]; - atomTransData[4] = vel[1]; - atomTransData[5] = vel[2]; - - isDirectional = 0; - - if( atoms[local_index]->isDirectional() ){ - - isDirectional = 1; - - dAtom = (DirectionalAtom *)atoms[local_index]; - dAtom->getQ( q ); - - atomOrientData[0] = q[0]; - atomOrientData[1] = q[1]; - atomOrientData[2] = q[2]; - atomOrientData[3] = q[3]; - - atomOrientData[4] = dAtom->getJx(); - atomOrientData[5] = dAtom->getJy(); - atomOrientData[6] = dAtom->getJz(); - } - - } else { - sprintf(painCave.errMsg, - "Atom %d not found on processor %d\n", - i, worldRank ); - haveError= 1; - simError(); - } - - // I've survived this far, so send off the data! - - atomTypeTag = 4*i; - atomIsDirectionalTag = 4*i + 1; - atomTransDataTag = 4*i + 2; - atomOrientDataTag = 4*i + 3; - - MPI_Send(atomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, - atomTypeTag, MPI_COMM_WORLD); - - MPI_Send(&isDirectional, 1, MPI_INT, 0, - atomIsDirectionalTag, MPI_COMM_WORLD); - - MPI_Send(atomTransData, 6, MPI_DOUBLE, 0, - atomTransDataTag, MPI_COMM_WORLD); - - if (isDirectional) { - - MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0, - atomOrientDataTag, MPI_COMM_WORLD); - - } - - } - } - - sprintf( checkPointMsg, - "Sucessfully wrote final file.\n"); - MPIcheckPoint(); - - } + } - painCave.isEventLoop = 0; - - if( worldRank == 0 ) finalOut.close(); #endif // is_mpi } - - #ifdef IS_MPI // a couple of functions to let us escape the write loop