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mmeineke |
723 |
#define _FILE_OFFSET_BITS 64 |
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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 |
436 |
#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 |
377 |
#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; |
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#ifdef IS_MPI |
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int j, which_node, done, which_atom, local_index; |
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#else //is_mpi |
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int nAtoms = entry_plug->n_atoms; |
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#endif //is_mpi |
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mmeineke |
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double q[4]; |
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DirectionalAtom* dAtom; |
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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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mmeineke |
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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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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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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 |
572 |
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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 |
572 |
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gezelter |
591 |
<< 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 |
572 |
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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 |
434 |
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 |
377 |
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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 |
440 |
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 |
436 |
strcpy( writeLine, tempBuffer ); |
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mmeineke |
377 |
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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 |
440 |
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if(!myStatus) nodeZeroError(); |
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mmeineke |
377 |
} |
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gezelter |
415 |
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mmeineke |
377 |
outFile << writeLine; |
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chuckv |
434 |
outFile.flush(); |
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mmeineke |
377 |
} |
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gezelter |
415 |
// kill everyone off: |
255 |
mmeineke |
440 |
myStatus = -1; |
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gezelter |
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for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
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mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
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mmeineke |
377 |
} |
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gezelter |
415 |
} else { |
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done = 0; |
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while (!done) { |
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mmeineke |
440 |
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mmeineke |
447 |
MPI_Recv(&myStatus, 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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if(!myStatus) anonymousNodeDie(); |
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if(myStatus < 0) break; |
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mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
275 |
mmeineke |
440 |
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myStatus = 1; |
277 |
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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; |
280 |
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} |
281 |
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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); |
285 |
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atoms[local_index]->getVel(vel); |
286 |
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287 |
mmeineke |
440 |
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(), |
290 |
mmeineke |
670 |
pos[0], |
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pos[1], |
292 |
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pos[2], |
293 |
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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 |
440 |
strcpy( writeLine, tempBuffer ); |
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298 |
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if( atoms[local_index]->isDirectional() ){ |
299 |
mmeineke |
377 |
|
300 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
301 |
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dAtom->getQ( q ); |
302 |
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303 |
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sprintf( tempBuffer, |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
305 |
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q[0], |
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q[1], |
307 |
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q[2], |
308 |
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q[3], |
309 |
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dAtom->getJx(), |
310 |
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dAtom->getJy(), |
311 |
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dAtom->getJz()); |
312 |
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strcat( writeLine, tempBuffer ); |
313 |
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} |
314 |
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else{ |
315 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
316 |
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} |
317 |
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} |
318 |
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else { |
319 |
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sprintf(painCave.errMsg, |
320 |
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"Atom %d not found on processor %d\n", |
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which_atom, worldRank ); |
322 |
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myStatus = 0; |
323 |
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simError(); |
324 |
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325 |
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strcpy( writeLine, "Hello, I'm an error.\n"); |
326 |
mmeineke |
377 |
} |
327 |
mmeineke |
440 |
|
328 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
329 |
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
330 |
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MPI_Send( &myStatus, 1, MPI_INT, 0, |
331 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
332 |
mmeineke |
377 |
} |
333 |
gezelter |
415 |
} |
334 |
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outFile.flush(); |
335 |
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sprintf( checkPointMsg, |
336 |
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"Sucessfully took a dump.\n"); |
337 |
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MPIcheckPoint(); |
338 |
mmeineke |
440 |
|
339 |
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// last thing last, enable fatalities. |
340 |
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painCave.isEventLoop = 0; |
341 |
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|
342 |
mmeineke |
377 |
#endif // is_mpi |
343 |
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} |
344 |
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345 |
mmeineke |
572 |
void DumpWriter::writeFinal(double finalTime){ |
346 |
gezelter |
416 |
|
347 |
mmeineke |
377 |
char finalName[500]; |
348 |
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ofstream finalOut; |
349 |
gezelter |
416 |
|
350 |
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const int BUFFERSIZE = 2000; |
351 |
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char tempBuffer[BUFFERSIZE]; |
352 |
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char writeLine[BUFFERSIZE]; |
353 |
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|
354 |
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double q[4]; |
355 |
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DirectionalAtom* dAtom; |
356 |
mmeineke |
787 |
Atom** atoms = entry_plug->atoms; |
357 |
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int i; |
358 |
|
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#ifdef IS_MPI |
359 |
|
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int j, which_node, done, which_atom, local_index; |
360 |
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#else //is_mpi |
361 |
gezelter |
416 |
int nAtoms = entry_plug->n_atoms; |
362 |
mmeineke |
787 |
#endif //is_mpi |
363 |
mmeineke |
377 |
|
364 |
mmeineke |
670 |
double pos[3], vel[3]; |
365 |
gezelter |
416 |
|
366 |
mmeineke |
377 |
#ifdef IS_MPI |
367 |
|
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if(worldRank == 0 ){ |
368 |
|
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#endif // is_mpi |
369 |
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370 |
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strcpy( finalName, entry_plug->finalName ); |
371 |
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372 |
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finalOut.open( finalName, ios::out | ios::trunc ); |
373 |
|
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if( !finalOut ){ |
374 |
|
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sprintf( painCave.errMsg, |
375 |
|
|
"Could not open \"%s\" for final dump output.\n", |
376 |
|
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finalName ); |
377 |
|
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painCave.isFatal = 1; |
378 |
|
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simError(); |
379 |
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} |
380 |
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381 |
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// finalOut.setf( ios::scientific ); |
382 |
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383 |
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#ifdef IS_MPI |
384 |
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} |
385 |
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386 |
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sprintf(checkPointMsg,"Opened file for final configuration\n"); |
387 |
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MPIcheckPoint(); |
388 |
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389 |
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#endif //is_mpi |
390 |
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|
391 |
gezelter |
415 |
|
392 |
mmeineke |
377 |
#ifndef IS_MPI |
393 |
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|
394 |
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finalOut << nAtoms << "\n"; |
395 |
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|
396 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
397 |
mmeineke |
590 |
<< entry_plug->Hmat[0][0] << "\t" |
398 |
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<< entry_plug->Hmat[1][0] << "\t" |
399 |
gezelter |
591 |
<< entry_plug->Hmat[2][0] << ";\t" |
400 |
mmeineke |
572 |
|
401 |
mmeineke |
590 |
<< entry_plug->Hmat[0][1] << "\t" |
402 |
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<< entry_plug->Hmat[1][1] << "\t" |
403 |
gezelter |
591 |
<< entry_plug->Hmat[2][1] << ";\t" |
404 |
mmeineke |
572 |
|
405 |
mmeineke |
590 |
<< entry_plug->Hmat[0][2] << "\t" |
406 |
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<< entry_plug->Hmat[1][2] << "\t" |
407 |
gezelter |
591 |
<< entry_plug->Hmat[2][2] << ";\n"; |
408 |
gezelter |
416 |
|
409 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
410 |
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|
411 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
412 |
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atoms[i]->getVel(vel); |
413 |
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|
414 |
mmeineke |
377 |
sprintf( tempBuffer, |
415 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
416 |
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atoms[i]->getType(), |
417 |
mmeineke |
670 |
pos[0], |
418 |
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pos[1], |
419 |
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pos[2], |
420 |
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vel[0], |
421 |
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vel[1], |
422 |
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vel[2]); |
423 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
424 |
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425 |
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if( atoms[i]->isDirectional() ){ |
426 |
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427 |
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dAtom = (DirectionalAtom *)atoms[i]; |
428 |
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dAtom->getQ( q ); |
429 |
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430 |
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sprintf( tempBuffer, |
431 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
432 |
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q[0], |
433 |
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q[1], |
434 |
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q[2], |
435 |
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q[3], |
436 |
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dAtom->getJx(), |
437 |
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dAtom->getJy(), |
438 |
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dAtom->getJz()); |
439 |
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strcat( writeLine, tempBuffer ); |
440 |
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} |
441 |
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else |
442 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
443 |
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444 |
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finalOut << writeLine; |
445 |
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} |
446 |
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finalOut.flush(); |
447 |
gezelter |
415 |
finalOut.close(); |
448 |
mmeineke |
377 |
|
449 |
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#else // is_mpi |
450 |
gezelter |
415 |
|
451 |
mmeineke |
440 |
// first thing first, suspend fatalities. |
452 |
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painCave.isEventLoop = 1; |
453 |
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454 |
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int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
455 |
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int haveError; |
456 |
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|
457 |
mmeineke |
447 |
MPI_Status istatus; |
458 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
459 |
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|
460 |
mmeineke |
377 |
// write out header and node 0's coordinates |
461 |
gezelter |
415 |
|
462 |
mmeineke |
440 |
haveError = 0; |
463 |
mmeineke |
377 |
if( worldRank == 0 ){ |
464 |
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finalOut << mpiSim->getTotAtoms() << "\n"; |
465 |
gezelter |
415 |
|
466 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
467 |
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<< entry_plug->Hmat[0][0] << "\t" |
468 |
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<< entry_plug->Hmat[1][0] << "\t" |
469 |
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<< entry_plug->Hmat[2][0] << ";\t" |
470 |
mmeineke |
572 |
|
471 |
gezelter |
591 |
<< entry_plug->Hmat[0][1] << "\t" |
472 |
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<< entry_plug->Hmat[1][1] << "\t" |
473 |
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<< entry_plug->Hmat[2][1] << ";\t" |
474 |
mmeineke |
572 |
|
475 |
gezelter |
591 |
<< entry_plug->Hmat[0][2] << "\t" |
476 |
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<< entry_plug->Hmat[1][2] << "\t" |
477 |
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<< entry_plug->Hmat[2][2] << ";\n"; |
478 |
mmeineke |
377 |
|
479 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
480 |
gezelter |
415 |
// Get the Node number which has this molecule: |
481 |
mmeineke |
377 |
|
482 |
gezelter |
415 |
which_node = AtomToProcMap[i]; |
483 |
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|
484 |
gezelter |
416 |
if (which_node == mpiSim->getMyNode()) { |
485 |
chuckv |
437 |
|
486 |
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which_atom = i; |
487 |
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local_index=-1; |
488 |
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for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
489 |
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if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
490 |
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} |
491 |
mmeineke |
670 |
if (local_index != -1) { |
492 |
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493 |
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atoms[local_index]->getPos(pos); |
494 |
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atoms[local_index]->getVel(vel); |
495 |
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|
496 |
chuckv |
437 |
sprintf( tempBuffer, |
497 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
498 |
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atoms[local_index]->getType(), |
499 |
mmeineke |
670 |
pos[0], |
500 |
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pos[1], |
501 |
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pos[2], |
502 |
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vel[0], |
503 |
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vel[1], |
504 |
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vel[2]); |
505 |
chuckv |
437 |
strcpy( writeLine, tempBuffer ); |
506 |
mmeineke |
377 |
|
507 |
chuckv |
437 |
if( atoms[local_index]->isDirectional() ){ |
508 |
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|
509 |
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dAtom = (DirectionalAtom *)atoms[local_index]; |
510 |
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dAtom->getQ( q ); |
511 |
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512 |
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sprintf( tempBuffer, |
513 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
514 |
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q[0], |
515 |
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q[1], |
516 |
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q[2], |
517 |
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q[3], |
518 |
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dAtom->getJx(), |
519 |
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dAtom->getJy(), |
520 |
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dAtom->getJz()); |
521 |
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strcat( writeLine, tempBuffer ); |
522 |
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} |
523 |
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else |
524 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
525 |
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} |
526 |
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else { |
527 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
528 |
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"Atom %d not found on processor %d\n", |
529 |
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i, worldRank ); |
530 |
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haveError= 1; |
531 |
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simError(); |
532 |
chuckv |
437 |
} |
533 |
mmeineke |
440 |
|
534 |
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if(haveError) nodeZeroError(); |
535 |
chuckv |
437 |
|
536 |
mmeineke |
440 |
} |
537 |
|
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else { |
538 |
gezelter |
415 |
|
539 |
mmeineke |
440 |
myStatus = 1; |
540 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, which_node, |
541 |
|
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
542 |
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MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
543 |
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MPI_COMM_WORLD); |
544 |
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MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
545 |
|
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
546 |
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MPI_Recv(&myStatus, 1, MPI_INT, which_node, |
547 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
548 |
mmeineke |
440 |
|
549 |
|
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if(!myStatus) nodeZeroError(); |
550 |
mmeineke |
377 |
} |
551 |
gezelter |
415 |
|
552 |
mmeineke |
377 |
finalOut << writeLine; |
553 |
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} |
554 |
|
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|
555 |
gezelter |
415 |
// kill everyone off: |
556 |
mmeineke |
440 |
myStatus = -1; |
557 |
|
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for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
558 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
559 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
560 |
mmeineke |
377 |
} |
561 |
|
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|
562 |
gezelter |
415 |
} else { |
563 |
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|
564 |
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done = 0; |
565 |
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while (!done) { |
566 |
mmeineke |
440 |
|
567 |
mmeineke |
447 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
568 |
|
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
569 |
mmeineke |
440 |
|
570 |
|
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if(!myStatus) anonymousNodeDie(); |
571 |
|
|
|
572 |
|
|
if(myStatus < 0) break; |
573 |
|
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|
574 |
mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
575 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
576 |
mmeineke |
440 |
|
577 |
|
|
myStatus = 1; |
578 |
|
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local_index=-1; |
579 |
|
|
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
580 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
581 |
|
|
} |
582 |
|
|
if (local_index != -1) { |
583 |
mmeineke |
377 |
|
584 |
mmeineke |
670 |
atoms[local_index]->getPos(pos); |
585 |
|
|
atoms[local_index]->getVel(vel); |
586 |
|
|
|
587 |
mmeineke |
440 |
//format the line |
588 |
|
|
sprintf( tempBuffer, |
589 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
590 |
|
|
atoms[local_index]->getType(), |
591 |
mmeineke |
670 |
pos[0], |
592 |
|
|
pos[1], |
593 |
|
|
pos[2], |
594 |
|
|
vel[0], |
595 |
|
|
vel[1], |
596 |
|
|
vel[2]); // check here. |
597 |
mmeineke |
440 |
strcpy( writeLine, tempBuffer ); |
598 |
|
|
|
599 |
|
|
if( atoms[local_index]->isDirectional() ){ |
600 |
mmeineke |
377 |
|
601 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
602 |
|
|
dAtom->getQ( q ); |
603 |
|
|
|
604 |
|
|
sprintf( tempBuffer, |
605 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
606 |
|
|
q[0], |
607 |
|
|
q[1], |
608 |
|
|
q[2], |
609 |
|
|
q[3], |
610 |
|
|
dAtom->getJx(), |
611 |
|
|
dAtom->getJy(), |
612 |
|
|
dAtom->getJz()); |
613 |
|
|
strcat( writeLine, tempBuffer ); |
614 |
|
|
} |
615 |
|
|
else{ |
616 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
617 |
|
|
} |
618 |
|
|
} |
619 |
|
|
else { |
620 |
|
|
sprintf(painCave.errMsg, |
621 |
|
|
"Atom %d not found on processor %d\n", |
622 |
|
|
which_atom, worldRank ); |
623 |
|
|
myStatus = 0; |
624 |
|
|
simError(); |
625 |
|
|
|
626 |
|
|
strcpy( writeLine, "Hello, I'm an error.\n"); |
627 |
mmeineke |
377 |
} |
628 |
mmeineke |
440 |
|
629 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
630 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
631 |
|
|
MPI_Send( &myStatus, 1, MPI_INT, 0, |
632 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
633 |
mmeineke |
377 |
} |
634 |
gezelter |
419 |
} |
635 |
gezelter |
415 |
finalOut.flush(); |
636 |
|
|
sprintf( checkPointMsg, |
637 |
|
|
"Sucessfully took a dump.\n"); |
638 |
|
|
MPIcheckPoint(); |
639 |
mmeineke |
440 |
|
640 |
gezelter |
415 |
if( worldRank == 0 ) finalOut.close(); |
641 |
mmeineke |
377 |
#endif // is_mpi |
642 |
|
|
} |
643 |
mmeineke |
440 |
|
644 |
|
|
|
645 |
|
|
|
646 |
|
|
#ifdef IS_MPI |
647 |
|
|
|
648 |
|
|
// a couple of functions to let us escape the write loop |
649 |
|
|
|
650 |
|
|
void dWrite::nodeZeroError( void ){ |
651 |
|
|
int j, myStatus; |
652 |
|
|
|
653 |
|
|
myStatus = 0; |
654 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
655 |
mmeineke |
447 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
656 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
657 |
mmeineke |
440 |
} |
658 |
|
|
|
659 |
|
|
|
660 |
|
|
MPI_Finalize(); |
661 |
|
|
exit (0); |
662 |
|
|
|
663 |
|
|
} |
664 |
|
|
|
665 |
|
|
void dWrite::anonymousNodeDie( void ){ |
666 |
|
|
|
667 |
|
|
MPI_Finalize(); |
668 |
|
|
exit (0); |
669 |
|
|
} |
670 |
|
|
|
671 |
|
|
#endif //is_mpi |