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mmeineke |
377 |
#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 |
440 |
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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 |
377 |
//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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#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] << "\t" |
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<< entry_plug->Hmat[1] << "\t" |
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mmeineke |
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<< entry_plug->Hmat[2] << ";\t" |
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mmeineke |
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|
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<< entry_plug->Hmat[3] << "\t" |
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<< entry_plug->Hmat[4] << "\t" |
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mmeineke |
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<< entry_plug->Hmat[5] << ";\t" |
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mmeineke |
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|
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<< entry_plug->Hmat[6] << "\t" |
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<< entry_plug->Hmat[7] << "\t" |
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mmeineke |
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<< entry_plug->Hmat[8] << ";\n"; |
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mmeineke |
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|
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for( i=0; i<nAtoms; i++ ){ |
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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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atoms[i]->getX(), |
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atoms[i]->getY(), |
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atoms[i]->getZ(), |
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atoms[i]->get_vx(), |
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atoms[i]->get_vy(), |
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atoms[i]->get_vz()); |
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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 |
377 |
if( worldRank == 0 ){ |
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outFile << mpiSim->getTotAtoms() << "\n"; |
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mmeineke |
572 |
|
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mmeineke |
377 |
outFile << currentTime << "\t" |
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mmeineke |
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<< entry_plug->Hmat[0] << "\t" |
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<< entry_plug->Hmat[1] << "\t" |
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<< entry_plug->Hmat[2] << "\t" |
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<< entry_plug->Hmat[3] << "\t" |
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<< entry_plug->Hmat[4] << "\t" |
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<< entry_plug->Hmat[5] << "\t" |
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<< entry_plug->Hmat[6] << "\t" |
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<< entry_plug->Hmat[7] << "\t" |
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<< entry_plug->Hmat[8] << "\n"; |
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; |
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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 |
436 |
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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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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atoms[local_index]->getX(), |
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atoms[local_index]->getY(), |
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atoms[local_index]->getZ(), |
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atoms[local_index]->get_vx(), |
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atoms[local_index]->get_vy(), |
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atoms[local_index]->get_vz()); // check here. |
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strcpy( writeLine, tempBuffer ); |
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mmeineke |
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chuckv |
436 |
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 |
440 |
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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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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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atoms[local_index]->getX(), |
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atoms[local_index]->getY(), |
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atoms[local_index]->getZ(), |
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atoms[local_index]->get_vx(), |
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atoms[local_index]->get_vy(), |
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atoms[local_index]->get_vz()); // check here. |
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strcpy( writeLine, tempBuffer ); |
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if( atoms[local_index]->isDirectional() ){ |
281 |
mmeineke |
377 |
|
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mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
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dAtom->getQ( q ); |
284 |
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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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} |
299 |
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} |
300 |
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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"); |
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mmeineke |
377 |
} |
309 |
mmeineke |
440 |
|
310 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
311 |
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
312 |
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MPI_Send( &myStatus, 1, MPI_INT, 0, |
313 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
314 |
mmeineke |
377 |
} |
315 |
gezelter |
415 |
} |
316 |
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outFile.flush(); |
317 |
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sprintf( checkPointMsg, |
318 |
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"Sucessfully took a dump.\n"); |
319 |
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MPIcheckPoint(); |
320 |
mmeineke |
440 |
|
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// last thing last, enable fatalities. |
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painCave.isEventLoop = 0; |
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324 |
mmeineke |
377 |
#endif // is_mpi |
325 |
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} |
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327 |
mmeineke |
572 |
void DumpWriter::writeFinal(double finalTime){ |
328 |
gezelter |
416 |
|
329 |
mmeineke |
377 |
char finalName[500]; |
330 |
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ofstream finalOut; |
331 |
gezelter |
416 |
|
332 |
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const int BUFFERSIZE = 2000; |
333 |
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char tempBuffer[BUFFERSIZE]; |
334 |
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char writeLine[BUFFERSIZE]; |
335 |
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336 |
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double q[4]; |
337 |
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DirectionalAtom* dAtom; |
338 |
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int nAtoms = entry_plug->n_atoms; |
339 |
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Atom** atoms = entry_plug->atoms; |
340 |
gezelter |
419 |
int i, j, which_node, done, game_over, which_atom, local_index; |
341 |
mmeineke |
377 |
|
342 |
gezelter |
416 |
|
343 |
mmeineke |
377 |
#ifdef IS_MPI |
344 |
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if(worldRank == 0 ){ |
345 |
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#endif // is_mpi |
346 |
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347 |
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strcpy( finalName, entry_plug->finalName ); |
348 |
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349 |
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finalOut.open( finalName, ios::out | ios::trunc ); |
350 |
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if( !finalOut ){ |
351 |
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sprintf( painCave.errMsg, |
352 |
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"Could not open \"%s\" for final dump output.\n", |
353 |
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finalName ); |
354 |
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painCave.isFatal = 1; |
355 |
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simError(); |
356 |
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} |
357 |
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358 |
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// finalOut.setf( ios::scientific ); |
359 |
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360 |
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#ifdef IS_MPI |
361 |
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} |
362 |
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363 |
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sprintf(checkPointMsg,"Opened file for final configuration\n"); |
364 |
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MPIcheckPoint(); |
365 |
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366 |
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#endif //is_mpi |
367 |
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368 |
gezelter |
415 |
|
369 |
mmeineke |
377 |
#ifndef IS_MPI |
370 |
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371 |
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finalOut << nAtoms << "\n"; |
372 |
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373 |
mmeineke |
572 |
finalOut << finalTime << "\t" |
374 |
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<< entry_plug->Hmat[0] << "\t" |
375 |
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<< entry_plug->Hmat[1] << "\t" |
376 |
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<< entry_plug->Hmat[2] << "\t" |
377 |
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378 |
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<< entry_plug->Hmat[3] << "\t" |
379 |
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<< entry_plug->Hmat[4] << "\t" |
380 |
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<< entry_plug->Hmat[5] << "\t" |
381 |
|
|
|
382 |
|
|
<< entry_plug->Hmat[6] << "\t" |
383 |
|
|
<< entry_plug->Hmat[7] << "\t" |
384 |
|
|
<< entry_plug->Hmat[8] << "\n"; |
385 |
gezelter |
416 |
|
386 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
387 |
|
|
|
388 |
|
|
sprintf( tempBuffer, |
389 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
390 |
|
|
atoms[i]->getType(), |
391 |
|
|
atoms[i]->getX(), |
392 |
|
|
atoms[i]->getY(), |
393 |
|
|
atoms[i]->getZ(), |
394 |
|
|
atoms[i]->get_vx(), |
395 |
|
|
atoms[i]->get_vy(), |
396 |
|
|
atoms[i]->get_vz()); |
397 |
|
|
strcpy( writeLine, tempBuffer ); |
398 |
|
|
|
399 |
|
|
if( atoms[i]->isDirectional() ){ |
400 |
|
|
|
401 |
|
|
dAtom = (DirectionalAtom *)atoms[i]; |
402 |
|
|
dAtom->getQ( q ); |
403 |
|
|
|
404 |
|
|
sprintf( tempBuffer, |
405 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
406 |
|
|
q[0], |
407 |
|
|
q[1], |
408 |
|
|
q[2], |
409 |
|
|
q[3], |
410 |
|
|
dAtom->getJx(), |
411 |
|
|
dAtom->getJy(), |
412 |
|
|
dAtom->getJz()); |
413 |
|
|
strcat( writeLine, tempBuffer ); |
414 |
|
|
} |
415 |
|
|
else |
416 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
417 |
|
|
|
418 |
|
|
finalOut << writeLine; |
419 |
|
|
} |
420 |
|
|
finalOut.flush(); |
421 |
gezelter |
415 |
finalOut.close(); |
422 |
mmeineke |
377 |
|
423 |
|
|
#else // is_mpi |
424 |
gezelter |
415 |
|
425 |
mmeineke |
440 |
// first thing first, suspend fatalities. |
426 |
|
|
painCave.isEventLoop = 1; |
427 |
|
|
|
428 |
|
|
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
429 |
|
|
int haveError; |
430 |
|
|
|
431 |
mmeineke |
447 |
MPI_Status istatus; |
432 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
433 |
|
|
|
434 |
mmeineke |
377 |
// write out header and node 0's coordinates |
435 |
gezelter |
415 |
|
436 |
mmeineke |
440 |
haveError = 0; |
437 |
mmeineke |
377 |
if( worldRank == 0 ){ |
438 |
|
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
439 |
gezelter |
415 |
|
440 |
mmeineke |
572 |
finalOut << finalTime << "\t" |
441 |
|
|
<< entry_plug->Hmat[0] << "\t" |
442 |
|
|
<< entry_plug->Hmat[1] << "\t" |
443 |
|
|
<< entry_plug->Hmat[2] << "\t" |
444 |
|
|
|
445 |
|
|
<< entry_plug->Hmat[3] << "\t" |
446 |
|
|
<< entry_plug->Hmat[4] << "\t" |
447 |
|
|
<< entry_plug->Hmat[5] << "\t" |
448 |
|
|
|
449 |
|
|
<< entry_plug->Hmat[6] << "\t" |
450 |
|
|
<< entry_plug->Hmat[7] << "\t" |
451 |
|
|
<< entry_plug->Hmat[8] << "\n"; |
452 |
mmeineke |
377 |
|
453 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
454 |
gezelter |
415 |
// Get the Node number which has this molecule: |
455 |
mmeineke |
377 |
|
456 |
gezelter |
415 |
which_node = AtomToProcMap[i]; |
457 |
|
|
|
458 |
gezelter |
416 |
if (which_node == mpiSim->getMyNode()) { |
459 |
chuckv |
437 |
|
460 |
|
|
which_atom = i; |
461 |
|
|
local_index=-1; |
462 |
|
|
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
463 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
464 |
|
|
} |
465 |
|
|
if (local_index != -1) { |
466 |
|
|
sprintf( tempBuffer, |
467 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
468 |
|
|
atoms[local_index]->getType(), |
469 |
|
|
atoms[local_index]->getX(), |
470 |
|
|
atoms[local_index]->getY(), |
471 |
|
|
atoms[local_index]->getZ(), |
472 |
|
|
atoms[local_index]->get_vx(), |
473 |
|
|
atoms[local_index]->get_vy(), |
474 |
|
|
atoms[local_index]->get_vz()); |
475 |
|
|
strcpy( writeLine, tempBuffer ); |
476 |
mmeineke |
377 |
|
477 |
chuckv |
437 |
if( atoms[local_index]->isDirectional() ){ |
478 |
|
|
|
479 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
480 |
|
|
dAtom->getQ( q ); |
481 |
|
|
|
482 |
|
|
sprintf( tempBuffer, |
483 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
484 |
|
|
q[0], |
485 |
|
|
q[1], |
486 |
|
|
q[2], |
487 |
|
|
q[3], |
488 |
|
|
dAtom->getJx(), |
489 |
|
|
dAtom->getJy(), |
490 |
|
|
dAtom->getJz()); |
491 |
|
|
strcat( writeLine, tempBuffer ); |
492 |
|
|
} |
493 |
|
|
else |
494 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
495 |
|
|
} |
496 |
|
|
else { |
497 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
498 |
|
|
"Atom %d not found on processor %d\n", |
499 |
|
|
i, worldRank ); |
500 |
|
|
haveError= 1; |
501 |
|
|
simError(); |
502 |
chuckv |
437 |
} |
503 |
mmeineke |
440 |
|
504 |
|
|
if(haveError) nodeZeroError(); |
505 |
chuckv |
437 |
|
506 |
mmeineke |
440 |
} |
507 |
|
|
else { |
508 |
gezelter |
415 |
|
509 |
mmeineke |
440 |
myStatus = 1; |
510 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, which_node, |
511 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
512 |
|
|
MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
513 |
|
|
MPI_COMM_WORLD); |
514 |
|
|
MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
515 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
516 |
|
|
MPI_Recv(&myStatus, 1, MPI_INT, which_node, |
517 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
518 |
mmeineke |
440 |
|
519 |
|
|
if(!myStatus) nodeZeroError(); |
520 |
mmeineke |
377 |
} |
521 |
gezelter |
415 |
|
522 |
mmeineke |
377 |
finalOut << writeLine; |
523 |
|
|
} |
524 |
|
|
|
525 |
gezelter |
415 |
// kill everyone off: |
526 |
mmeineke |
440 |
myStatus = -1; |
527 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
528 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
529 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
530 |
mmeineke |
377 |
} |
531 |
|
|
|
532 |
gezelter |
415 |
} else { |
533 |
|
|
|
534 |
|
|
done = 0; |
535 |
|
|
while (!done) { |
536 |
mmeineke |
440 |
|
537 |
mmeineke |
447 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
538 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
539 |
mmeineke |
440 |
|
540 |
|
|
if(!myStatus) anonymousNodeDie(); |
541 |
|
|
|
542 |
|
|
if(myStatus < 0) break; |
543 |
|
|
|
544 |
mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
545 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
546 |
mmeineke |
440 |
|
547 |
|
|
myStatus = 1; |
548 |
|
|
local_index=-1; |
549 |
|
|
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
550 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
551 |
|
|
} |
552 |
|
|
if (local_index != -1) { |
553 |
mmeineke |
377 |
|
554 |
mmeineke |
440 |
//format the line |
555 |
|
|
sprintf( tempBuffer, |
556 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
557 |
|
|
atoms[local_index]->getType(), |
558 |
|
|
atoms[local_index]->getX(), |
559 |
|
|
atoms[local_index]->getY(), |
560 |
|
|
atoms[local_index]->getZ(), |
561 |
|
|
atoms[local_index]->get_vx(), |
562 |
|
|
atoms[local_index]->get_vy(), |
563 |
|
|
atoms[local_index]->get_vz()); // check here. |
564 |
|
|
strcpy( writeLine, tempBuffer ); |
565 |
|
|
|
566 |
|
|
if( atoms[local_index]->isDirectional() ){ |
567 |
mmeineke |
377 |
|
568 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
569 |
|
|
dAtom->getQ( q ); |
570 |
|
|
|
571 |
|
|
sprintf( tempBuffer, |
572 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
573 |
|
|
q[0], |
574 |
|
|
q[1], |
575 |
|
|
q[2], |
576 |
|
|
q[3], |
577 |
|
|
dAtom->getJx(), |
578 |
|
|
dAtom->getJy(), |
579 |
|
|
dAtom->getJz()); |
580 |
|
|
strcat( writeLine, tempBuffer ); |
581 |
|
|
} |
582 |
|
|
else{ |
583 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
584 |
|
|
} |
585 |
|
|
} |
586 |
|
|
else { |
587 |
|
|
sprintf(painCave.errMsg, |
588 |
|
|
"Atom %d not found on processor %d\n", |
589 |
|
|
which_atom, worldRank ); |
590 |
|
|
myStatus = 0; |
591 |
|
|
simError(); |
592 |
|
|
|
593 |
|
|
strcpy( writeLine, "Hello, I'm an error.\n"); |
594 |
mmeineke |
377 |
} |
595 |
mmeineke |
440 |
|
596 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
597 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
598 |
|
|
MPI_Send( &myStatus, 1, MPI_INT, 0, |
599 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
600 |
mmeineke |
377 |
} |
601 |
gezelter |
419 |
} |
602 |
gezelter |
415 |
finalOut.flush(); |
603 |
|
|
sprintf( checkPointMsg, |
604 |
|
|
"Sucessfully took a dump.\n"); |
605 |
|
|
MPIcheckPoint(); |
606 |
mmeineke |
440 |
|
607 |
gezelter |
415 |
if( worldRank == 0 ) finalOut.close(); |
608 |
mmeineke |
377 |
#endif // is_mpi |
609 |
|
|
} |
610 |
mmeineke |
440 |
|
611 |
|
|
|
612 |
|
|
|
613 |
|
|
#ifdef IS_MPI |
614 |
|
|
|
615 |
|
|
// a couple of functions to let us escape the write loop |
616 |
|
|
|
617 |
|
|
void dWrite::nodeZeroError( void ){ |
618 |
|
|
int j, myStatus; |
619 |
|
|
|
620 |
|
|
myStatus = 0; |
621 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
622 |
mmeineke |
447 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
623 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
624 |
mmeineke |
440 |
} |
625 |
|
|
|
626 |
|
|
|
627 |
|
|
MPI_Finalize(); |
628 |
|
|
exit (0); |
629 |
|
|
|
630 |
|
|
} |
631 |
|
|
|
632 |
|
|
void dWrite::anonymousNodeDie( void ){ |
633 |
|
|
|
634 |
|
|
MPI_Finalize(); |
635 |
|
|
exit (0); |
636 |
|
|
} |
637 |
|
|
|
638 |
|
|
#endif //is_mpi |