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mmeineke |
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#include <cstring> |
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#include <iostream> |
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#include <fstream> |
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#ifdef IS_MPI |
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#include <mpi.h> |
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#include "mpiSimulation.hpp" |
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chuckv |
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#define TAKE_THIS_TAG_CHAR 1 |
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#define TAKE_THIS_TAG_INT 2 |
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mmeineke |
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namespace dWrite{ |
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void nodeZeroError( void ); |
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void anonymousNodeDie( void ); |
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} |
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using namespace dWrite; |
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mmeineke |
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#endif //is_mpi |
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#include "ReadWrite.hpp" |
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#include "simError.h" |
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DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
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entry_plug = the_entry_plug; |
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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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strcpy( outName, entry_plug->sampleName ); |
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outFile.open(outName, ios::out | ios::trunc ); |
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if( !outFile ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for dump 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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mmeineke |
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mmeineke |
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//outFile.setf( ios::scientific ); |
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#ifdef IS_MPI |
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} |
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sprintf( checkPointMsg, |
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"Sucessfully opened output file for dumping.\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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DumpWriter::~DumpWriter( ){ |
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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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outFile.close(); |
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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 DumpWriter::writeDump( double currentTime ){ |
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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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mmeineke |
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int i, j, which_node, done, which_atom, local_index; |
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mmeineke |
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double q[4]; |
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DirectionalAtom* dAtom; |
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int nAtoms = entry_plug->n_atoms; |
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Atom** atoms = entry_plug->atoms; |
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mmeineke |
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double pos[3], vel[3]; |
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mmeineke |
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#ifndef IS_MPI |
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outFile << nAtoms << "\n"; |
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mmeineke |
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outFile << currentTime << ";\t" |
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mmeineke |
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<< entry_plug->Hmat[0][0] << "\t" |
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<< entry_plug->Hmat[1][0] << "\t" |
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<< entry_plug->Hmat[2][0] << ";\t" |
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mmeineke |
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|
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mmeineke |
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<< entry_plug->Hmat[0][1] << "\t" |
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<< entry_plug->Hmat[1][1] << "\t" |
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<< entry_plug->Hmat[2][1] << ";\t" |
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mmeineke |
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|
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mmeineke |
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<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
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<< entry_plug->Hmat[2][2] << ";\n"; |
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mmeineke |
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for( i=0; i<nAtoms; i++ ){ |
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atoms[i]->getPos(pos); |
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atoms[i]->getVel(vel); |
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mmeineke |
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|
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sprintf( tempBuffer, |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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atoms[i]->getType(), |
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mmeineke |
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pos[0], |
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pos[1], |
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pos[2], |
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vel[0], |
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vel[1], |
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vel[2]); |
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mmeineke |
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strcpy( writeLine, tempBuffer ); |
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if( atoms[i]->isDirectional() ){ |
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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getQ( q ); |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
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q[1], |
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q[2], |
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q[3], |
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dAtom->getJx(), |
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dAtom->getJy(), |
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dAtom->getJz()); |
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strcat( writeLine, tempBuffer ); |
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} |
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else |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
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outFile << writeLine; |
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} |
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outFile.flush(); |
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#else // is_mpi |
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gezelter |
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mmeineke |
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// first thing first, suspend fatalities. |
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painCave.isEventLoop = 1; |
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int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
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int haveError; |
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mmeineke |
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MPI_Status istatus; |
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gezelter |
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int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
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gezelter |
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|
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mmeineke |
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// write out header and node 0's coordinates |
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gezelter |
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|
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mmeineke |
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if( worldRank == 0 ){ |
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outFile << mpiSim->getTotAtoms() << "\n"; |
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mmeineke |
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|
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gezelter |
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outFile << currentTime << ";\t" |
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<< entry_plug->Hmat[0][0] << "\t" |
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<< entry_plug->Hmat[1][0] << "\t" |
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<< entry_plug->Hmat[2][0] << ";\t" |
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mmeineke |
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|
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gezelter |
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<< entry_plug->Hmat[0][1] << "\t" |
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<< entry_plug->Hmat[1][1] << "\t" |
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<< entry_plug->Hmat[2][1] << ";\t" |
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mmeineke |
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gezelter |
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<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
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<< entry_plug->Hmat[2][2] << ";\n"; |
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chuckv |
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outFile.flush(); |
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gezelter |
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for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
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gezelter |
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// Get the Node number which has this atom; |
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mmeineke |
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gezelter |
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which_node = AtomToProcMap[i]; |
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chuckv |
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if (which_node == 0 ) { |
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mmeineke |
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mmeineke |
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haveError = 0; |
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chuckv |
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which_atom = i; |
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local_index=-1; |
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for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
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if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
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} |
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if (local_index != -1) { |
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//format the line |
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mmeineke |
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atoms[local_index]->getPos(pos); |
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atoms[local_index]->getVel(vel); |
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chuckv |
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sprintf( tempBuffer, |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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atoms[local_index]->getType(), |
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mmeineke |
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pos[0], |
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pos[1], |
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pos[2], |
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vel[0], |
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vel[1], |
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vel[2]); // check here. |
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chuckv |
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strcpy( writeLine, tempBuffer ); |
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mmeineke |
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chuckv |
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if( atoms[local_index]->isDirectional() ){ |
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dAtom = (DirectionalAtom *)atoms[local_index]; |
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dAtom->getQ( q ); |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
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q[1], |
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q[2], |
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q[3], |
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dAtom->getJx(), |
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dAtom->getJy(), |
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dAtom->getJz()); |
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strcat( writeLine, tempBuffer ); |
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} |
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else |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
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} |
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else { |
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mmeineke |
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sprintf(painCave.errMsg, |
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"Atom %d not found on processor %d\n", |
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i, worldRank ); |
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haveError= 1; |
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simError(); |
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chuckv |
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} |
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mmeineke |
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if(haveError) nodeZeroError(); |
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} |
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chuckv |
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else { |
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mmeineke |
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myStatus = 1; |
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mmeineke |
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MPI_Send(&myStatus, 1, MPI_INT, which_node, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
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MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
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MPI_COMM_WORLD); |
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MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
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MPI_Recv(&myStatus, 1, MPI_INT, which_node, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
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mmeineke |
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if(!myStatus) nodeZeroError(); |
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mmeineke |
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} |
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gezelter |
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mmeineke |
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outFile << writeLine; |
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chuckv |
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outFile.flush(); |
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mmeineke |
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} |
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gezelter |
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// kill everyone off: |
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mmeineke |
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myStatus = -1; |
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gezelter |
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for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
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mmeineke |
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MPI_Send(&myStatus, 1, MPI_INT, j, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
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mmeineke |
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} |
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gezelter |
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} else { |
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done = 0; |
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while (!done) { |
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mmeineke |
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mmeineke |
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MPI_Recv(&myStatus, 1, MPI_INT, 0, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
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mmeineke |
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if(!myStatus) anonymousNodeDie(); |
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if(myStatus < 0) break; |
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mmeineke |
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MPI_Recv(&which_atom, 1, MPI_INT, 0, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
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mmeineke |
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myStatus = 1; |
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local_index=-1; |
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for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
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if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
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} |
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if (local_index != -1) { |
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//format the line |
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mmeineke |
670 |
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atoms[local_index]->getPos(pos); |
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atoms[local_index]->getVel(vel); |
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mmeineke |
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sprintf( tempBuffer, |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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atoms[local_index]->getType(), |
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mmeineke |
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pos[0], |
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pos[1], |
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pos[2], |
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vel[0], |
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vel[1], |
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vel[2]); // check here. |
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mmeineke |
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strcpy( writeLine, tempBuffer ); |
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if( atoms[local_index]->isDirectional() ){ |
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mmeineke |
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mmeineke |
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dAtom = (DirectionalAtom *)atoms[local_index]; |
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dAtom->getQ( q ); |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
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q[1], |
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q[2], |
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q[3], |
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dAtom->getJx(), |
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dAtom->getJy(), |
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dAtom->getJz()); |
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strcat( writeLine, tempBuffer ); |
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} |
308 |
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else{ |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
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} |
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} |
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else { |
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sprintf(painCave.errMsg, |
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"Atom %d not found on processor %d\n", |
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which_atom, worldRank ); |
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myStatus = 0; |
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simError(); |
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strcpy( writeLine, "Hello, I'm an error.\n"); |
320 |
mmeineke |
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} |
321 |
mmeineke |
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|
322 |
mmeineke |
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MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
323 |
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
324 |
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MPI_Send( &myStatus, 1, MPI_INT, 0, |
325 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
326 |
mmeineke |
377 |
} |
327 |
gezelter |
415 |
} |
328 |
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outFile.flush(); |
329 |
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sprintf( checkPointMsg, |
330 |
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"Sucessfully took a dump.\n"); |
331 |
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MPIcheckPoint(); |
332 |
mmeineke |
440 |
|
333 |
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// last thing last, enable fatalities. |
334 |
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painCave.isEventLoop = 0; |
335 |
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336 |
mmeineke |
377 |
#endif // is_mpi |
337 |
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} |
338 |
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339 |
mmeineke |
572 |
void DumpWriter::writeFinal(double finalTime){ |
340 |
gezelter |
416 |
|
341 |
mmeineke |
377 |
char finalName[500]; |
342 |
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ofstream finalOut; |
343 |
gezelter |
416 |
|
344 |
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const int BUFFERSIZE = 2000; |
345 |
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char tempBuffer[BUFFERSIZE]; |
346 |
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char writeLine[BUFFERSIZE]; |
347 |
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348 |
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double q[4]; |
349 |
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DirectionalAtom* dAtom; |
350 |
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int nAtoms = entry_plug->n_atoms; |
351 |
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Atom** atoms = entry_plug->atoms; |
352 |
gezelter |
419 |
int i, j, which_node, done, game_over, which_atom, local_index; |
353 |
mmeineke |
377 |
|
354 |
mmeineke |
670 |
double pos[3], vel[3]; |
355 |
gezelter |
416 |
|
356 |
mmeineke |
377 |
#ifdef IS_MPI |
357 |
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if(worldRank == 0 ){ |
358 |
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#endif // is_mpi |
359 |
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360 |
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strcpy( finalName, entry_plug->finalName ); |
361 |
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362 |
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finalOut.open( finalName, ios::out | ios::trunc ); |
363 |
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if( !finalOut ){ |
364 |
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sprintf( painCave.errMsg, |
365 |
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"Could not open \"%s\" for final dump output.\n", |
366 |
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finalName ); |
367 |
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painCave.isFatal = 1; |
368 |
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simError(); |
369 |
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} |
370 |
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371 |
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// finalOut.setf( ios::scientific ); |
372 |
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373 |
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#ifdef IS_MPI |
374 |
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} |
375 |
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376 |
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sprintf(checkPointMsg,"Opened file for final configuration\n"); |
377 |
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MPIcheckPoint(); |
378 |
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379 |
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#endif //is_mpi |
380 |
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|
381 |
gezelter |
415 |
|
382 |
mmeineke |
377 |
#ifndef IS_MPI |
383 |
|
|
|
384 |
|
|
finalOut << nAtoms << "\n"; |
385 |
|
|
|
386 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
387 |
mmeineke |
590 |
<< entry_plug->Hmat[0][0] << "\t" |
388 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
389 |
gezelter |
591 |
<< entry_plug->Hmat[2][0] << ";\t" |
390 |
mmeineke |
572 |
|
391 |
mmeineke |
590 |
<< entry_plug->Hmat[0][1] << "\t" |
392 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
393 |
gezelter |
591 |
<< entry_plug->Hmat[2][1] << ";\t" |
394 |
mmeineke |
572 |
|
395 |
mmeineke |
590 |
<< entry_plug->Hmat[0][2] << "\t" |
396 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
397 |
gezelter |
591 |
<< entry_plug->Hmat[2][2] << ";\n"; |
398 |
gezelter |
416 |
|
399 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
400 |
|
|
|
401 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
402 |
|
|
atoms[i]->getVel(vel); |
403 |
|
|
|
404 |
mmeineke |
377 |
sprintf( tempBuffer, |
405 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
406 |
|
|
atoms[i]->getType(), |
407 |
mmeineke |
670 |
pos[0], |
408 |
|
|
pos[1], |
409 |
|
|
pos[2], |
410 |
|
|
vel[0], |
411 |
|
|
vel[1], |
412 |
|
|
vel[2]); |
413 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
414 |
|
|
|
415 |
|
|
if( atoms[i]->isDirectional() ){ |
416 |
|
|
|
417 |
|
|
dAtom = (DirectionalAtom *)atoms[i]; |
418 |
|
|
dAtom->getQ( q ); |
419 |
|
|
|
420 |
|
|
sprintf( tempBuffer, |
421 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
422 |
|
|
q[0], |
423 |
|
|
q[1], |
424 |
|
|
q[2], |
425 |
|
|
q[3], |
426 |
|
|
dAtom->getJx(), |
427 |
|
|
dAtom->getJy(), |
428 |
|
|
dAtom->getJz()); |
429 |
|
|
strcat( writeLine, tempBuffer ); |
430 |
|
|
} |
431 |
|
|
else |
432 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
433 |
|
|
|
434 |
|
|
finalOut << writeLine; |
435 |
|
|
} |
436 |
|
|
finalOut.flush(); |
437 |
gezelter |
415 |
finalOut.close(); |
438 |
mmeineke |
377 |
|
439 |
|
|
#else // is_mpi |
440 |
gezelter |
415 |
|
441 |
mmeineke |
440 |
// first thing first, suspend fatalities. |
442 |
|
|
painCave.isEventLoop = 1; |
443 |
|
|
|
444 |
|
|
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
445 |
|
|
int haveError; |
446 |
|
|
|
447 |
mmeineke |
447 |
MPI_Status istatus; |
448 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
449 |
|
|
|
450 |
mmeineke |
377 |
// write out header and node 0's coordinates |
451 |
gezelter |
415 |
|
452 |
mmeineke |
440 |
haveError = 0; |
453 |
mmeineke |
377 |
if( worldRank == 0 ){ |
454 |
|
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
455 |
gezelter |
415 |
|
456 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
457 |
|
|
<< entry_plug->Hmat[0][0] << "\t" |
458 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
459 |
|
|
<< entry_plug->Hmat[2][0] << ";\t" |
460 |
mmeineke |
572 |
|
461 |
gezelter |
591 |
<< entry_plug->Hmat[0][1] << "\t" |
462 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
463 |
|
|
<< entry_plug->Hmat[2][1] << ";\t" |
464 |
mmeineke |
572 |
|
465 |
gezelter |
591 |
<< entry_plug->Hmat[0][2] << "\t" |
466 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
467 |
|
|
<< entry_plug->Hmat[2][2] << ";\n"; |
468 |
mmeineke |
377 |
|
469 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
470 |
gezelter |
415 |
// Get the Node number which has this molecule: |
471 |
mmeineke |
377 |
|
472 |
gezelter |
415 |
which_node = AtomToProcMap[i]; |
473 |
|
|
|
474 |
gezelter |
416 |
if (which_node == mpiSim->getMyNode()) { |
475 |
chuckv |
437 |
|
476 |
|
|
which_atom = i; |
477 |
|
|
local_index=-1; |
478 |
|
|
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
479 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
480 |
|
|
} |
481 |
mmeineke |
670 |
if (local_index != -1) { |
482 |
|
|
|
483 |
|
|
atoms[local_index]->getPos(pos); |
484 |
|
|
atoms[local_index]->getVel(vel); |
485 |
|
|
|
486 |
chuckv |
437 |
sprintf( tempBuffer, |
487 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
488 |
|
|
atoms[local_index]->getType(), |
489 |
mmeineke |
670 |
pos[0], |
490 |
|
|
pos[1], |
491 |
|
|
pos[2], |
492 |
|
|
vel[0], |
493 |
|
|
vel[1], |
494 |
|
|
vel[2]); |
495 |
chuckv |
437 |
strcpy( writeLine, tempBuffer ); |
496 |
mmeineke |
377 |
|
497 |
chuckv |
437 |
if( atoms[local_index]->isDirectional() ){ |
498 |
|
|
|
499 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
500 |
|
|
dAtom->getQ( q ); |
501 |
|
|
|
502 |
|
|
sprintf( tempBuffer, |
503 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
504 |
|
|
q[0], |
505 |
|
|
q[1], |
506 |
|
|
q[2], |
507 |
|
|
q[3], |
508 |
|
|
dAtom->getJx(), |
509 |
|
|
dAtom->getJy(), |
510 |
|
|
dAtom->getJz()); |
511 |
|
|
strcat( writeLine, tempBuffer ); |
512 |
|
|
} |
513 |
|
|
else |
514 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
515 |
|
|
} |
516 |
|
|
else { |
517 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
518 |
|
|
"Atom %d not found on processor %d\n", |
519 |
|
|
i, worldRank ); |
520 |
|
|
haveError= 1; |
521 |
|
|
simError(); |
522 |
chuckv |
437 |
} |
523 |
mmeineke |
440 |
|
524 |
|
|
if(haveError) nodeZeroError(); |
525 |
chuckv |
437 |
|
526 |
mmeineke |
440 |
} |
527 |
|
|
else { |
528 |
gezelter |
415 |
|
529 |
mmeineke |
440 |
myStatus = 1; |
530 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, which_node, |
531 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
532 |
|
|
MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
533 |
|
|
MPI_COMM_WORLD); |
534 |
|
|
MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
535 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
536 |
|
|
MPI_Recv(&myStatus, 1, MPI_INT, which_node, |
537 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
538 |
mmeineke |
440 |
|
539 |
|
|
if(!myStatus) nodeZeroError(); |
540 |
mmeineke |
377 |
} |
541 |
gezelter |
415 |
|
542 |
mmeineke |
377 |
finalOut << writeLine; |
543 |
|
|
} |
544 |
|
|
|
545 |
gezelter |
415 |
// kill everyone off: |
546 |
mmeineke |
440 |
myStatus = -1; |
547 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
548 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
549 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
550 |
mmeineke |
377 |
} |
551 |
|
|
|
552 |
gezelter |
415 |
} else { |
553 |
|
|
|
554 |
|
|
done = 0; |
555 |
|
|
while (!done) { |
556 |
mmeineke |
440 |
|
557 |
mmeineke |
447 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
558 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
559 |
mmeineke |
440 |
|
560 |
|
|
if(!myStatus) anonymousNodeDie(); |
561 |
|
|
|
562 |
|
|
if(myStatus < 0) break; |
563 |
|
|
|
564 |
mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
565 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
566 |
mmeineke |
440 |
|
567 |
|
|
myStatus = 1; |
568 |
|
|
local_index=-1; |
569 |
|
|
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
570 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
571 |
|
|
} |
572 |
|
|
if (local_index != -1) { |
573 |
mmeineke |
377 |
|
574 |
mmeineke |
670 |
atoms[local_index]->getPos(pos); |
575 |
|
|
atoms[local_index]->getVel(vel); |
576 |
|
|
|
577 |
mmeineke |
440 |
//format the line |
578 |
|
|
sprintf( tempBuffer, |
579 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
580 |
|
|
atoms[local_index]->getType(), |
581 |
mmeineke |
670 |
pos[0], |
582 |
|
|
pos[1], |
583 |
|
|
pos[2], |
584 |
|
|
vel[0], |
585 |
|
|
vel[1], |
586 |
|
|
vel[2]); // check here. |
587 |
mmeineke |
440 |
strcpy( writeLine, tempBuffer ); |
588 |
|
|
|
589 |
|
|
if( atoms[local_index]->isDirectional() ){ |
590 |
mmeineke |
377 |
|
591 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
592 |
|
|
dAtom->getQ( q ); |
593 |
|
|
|
594 |
|
|
sprintf( tempBuffer, |
595 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
596 |
|
|
q[0], |
597 |
|
|
q[1], |
598 |
|
|
q[2], |
599 |
|
|
q[3], |
600 |
|
|
dAtom->getJx(), |
601 |
|
|
dAtom->getJy(), |
602 |
|
|
dAtom->getJz()); |
603 |
|
|
strcat( writeLine, tempBuffer ); |
604 |
|
|
} |
605 |
|
|
else{ |
606 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
607 |
|
|
} |
608 |
|
|
} |
609 |
|
|
else { |
610 |
|
|
sprintf(painCave.errMsg, |
611 |
|
|
"Atom %d not found on processor %d\n", |
612 |
|
|
which_atom, worldRank ); |
613 |
|
|
myStatus = 0; |
614 |
|
|
simError(); |
615 |
|
|
|
616 |
|
|
strcpy( writeLine, "Hello, I'm an error.\n"); |
617 |
mmeineke |
377 |
} |
618 |
mmeineke |
440 |
|
619 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
620 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
621 |
|
|
MPI_Send( &myStatus, 1, MPI_INT, 0, |
622 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
623 |
mmeineke |
377 |
} |
624 |
gezelter |
419 |
} |
625 |
gezelter |
415 |
finalOut.flush(); |
626 |
|
|
sprintf( checkPointMsg, |
627 |
|
|
"Sucessfully took a dump.\n"); |
628 |
|
|
MPIcheckPoint(); |
629 |
mmeineke |
440 |
|
630 |
gezelter |
415 |
if( worldRank == 0 ) finalOut.close(); |
631 |
mmeineke |
377 |
#endif // is_mpi |
632 |
|
|
} |
633 |
mmeineke |
440 |
|
634 |
|
|
|
635 |
|
|
|
636 |
|
|
#ifdef IS_MPI |
637 |
|
|
|
638 |
|
|
// a couple of functions to let us escape the write loop |
639 |
|
|
|
640 |
|
|
void dWrite::nodeZeroError( void ){ |
641 |
|
|
int j, myStatus; |
642 |
|
|
|
643 |
|
|
myStatus = 0; |
644 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
645 |
mmeineke |
447 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
646 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
647 |
mmeineke |
440 |
} |
648 |
|
|
|
649 |
|
|
|
650 |
|
|
MPI_Finalize(); |
651 |
|
|
exit (0); |
652 |
|
|
|
653 |
|
|
} |
654 |
|
|
|
655 |
|
|
void dWrite::anonymousNodeDie( void ){ |
656 |
|
|
|
657 |
|
|
MPI_Finalize(); |
658 |
|
|
exit (0); |
659 |
|
|
} |
660 |
|
|
|
661 |
|
|
#endif //is_mpi |