1 |
mmeineke |
723 |
#define _FILE_OFFSET_BITS 64 |
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gezelter |
829 |
#include <string.h> |
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mmeineke |
377 |
#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 |
469 |
|
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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 |
787 |
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 |
377 |
double q[4]; |
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DirectionalAtom* dAtom; |
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Atom** atoms = entry_plug->atoms; |
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mmeineke |
670 |
double pos[3], vel[3]; |
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mmeineke |
377 |
|
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mmeineke |
804 |
|
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// write current frame to the eor file |
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mmeineke |
377 |
|
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mmeineke |
804 |
this->writeFinal( currentTime ); |
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mmeineke |
377 |
#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 |
590 |
<< 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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mmeineke |
590 |
<< 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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mmeineke |
590 |
<< 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 |
377 |
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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 |
377 |
|
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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 |
670 |
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 |
377 |
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 |
416 |
|
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mmeineke |
440 |
// 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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156 |
mmeineke |
447 |
MPI_Status istatus; |
157 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
158 |
gezelter |
415 |
|
159 |
mmeineke |
377 |
// write out header and node 0's coordinates |
160 |
gezelter |
415 |
|
161 |
mmeineke |
377 |
if( worldRank == 0 ){ |
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outFile << mpiSim->getTotAtoms() << "\n"; |
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mmeineke |
572 |
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gezelter |
591 |
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" |
168 |
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" |
172 |
mmeineke |
572 |
|
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gezelter |
591 |
<< 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 |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
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gezelter |
417 |
// Get the Node number which has this atom; |
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mmeineke |
377 |
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181 |
gezelter |
415 |
which_node = AtomToProcMap[i]; |
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183 |
chuckv |
436 |
if (which_node == 0 ) { |
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mmeineke |
377 |
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mmeineke |
440 |
haveError = 0; |
186 |
chuckv |
436 |
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 |
670 |
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atoms[local_index]->getPos(pos); |
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atoms[local_index]->getVel(vel); |
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chuckv |
436 |
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 |
670 |
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 |
|
208 |
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 |
440 |
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 |
436 |
} |
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mmeineke |
440 |
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if(haveError) nodeZeroError(); |
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} |
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chuckv |
436 |
else { |
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mmeineke |
440 |
myStatus = 1; |
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mmeineke |
447 |
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); |
249 |
mmeineke |
440 |
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if(!myStatus) nodeZeroError(); |
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252 |
mmeineke |
377 |
} |
253 |
gezelter |
415 |
|
254 |
mmeineke |
377 |
outFile << writeLine; |
255 |
chuckv |
434 |
outFile.flush(); |
256 |
mmeineke |
377 |
} |
257 |
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258 |
gezelter |
415 |
// kill everyone off: |
259 |
mmeineke |
440 |
myStatus = -1; |
260 |
gezelter |
416 |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
261 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
262 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
263 |
mmeineke |
377 |
} |
264 |
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gezelter |
415 |
} else { |
266 |
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267 |
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done = 0; |
268 |
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while (!done) { |
269 |
mmeineke |
440 |
|
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mmeineke |
447 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
271 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
272 |
mmeineke |
440 |
|
273 |
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if(!myStatus) anonymousNodeDie(); |
274 |
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if(myStatus < 0) break; |
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277 |
mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
278 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
279 |
mmeineke |
440 |
|
280 |
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myStatus = 1; |
281 |
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local_index=-1; |
282 |
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for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
283 |
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if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
284 |
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} |
285 |
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if (local_index != -1) { |
286 |
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//format the line |
287 |
mmeineke |
670 |
|
288 |
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atoms[local_index]->getPos(pos); |
289 |
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atoms[local_index]->getVel(vel); |
290 |
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291 |
mmeineke |
440 |
sprintf( tempBuffer, |
292 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
293 |
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atoms[local_index]->getType(), |
294 |
mmeineke |
670 |
pos[0], |
295 |
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pos[1], |
296 |
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pos[2], |
297 |
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vel[0], |
298 |
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vel[1], |
299 |
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vel[2]); // check here. |
300 |
mmeineke |
440 |
strcpy( writeLine, tempBuffer ); |
301 |
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302 |
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if( atoms[local_index]->isDirectional() ){ |
303 |
mmeineke |
377 |
|
304 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
305 |
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dAtom->getQ( q ); |
306 |
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307 |
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sprintf( tempBuffer, |
308 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
309 |
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q[0], |
310 |
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q[1], |
311 |
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q[2], |
312 |
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q[3], |
313 |
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dAtom->getJx(), |
314 |
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dAtom->getJy(), |
315 |
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dAtom->getJz()); |
316 |
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strcat( writeLine, tempBuffer ); |
317 |
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} |
318 |
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else{ |
319 |
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
320 |
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} |
321 |
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} |
322 |
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else { |
323 |
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sprintf(painCave.errMsg, |
324 |
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"Atom %d not found on processor %d\n", |
325 |
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which_atom, worldRank ); |
326 |
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myStatus = 0; |
327 |
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simError(); |
328 |
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329 |
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strcpy( writeLine, "Hello, I'm an error.\n"); |
330 |
mmeineke |
377 |
} |
331 |
mmeineke |
440 |
|
332 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
333 |
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TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
334 |
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MPI_Send( &myStatus, 1, MPI_INT, 0, |
335 |
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TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
336 |
mmeineke |
377 |
} |
337 |
gezelter |
415 |
} |
338 |
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outFile.flush(); |
339 |
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sprintf( checkPointMsg, |
340 |
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"Sucessfully took a dump.\n"); |
341 |
|
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MPIcheckPoint(); |
342 |
mmeineke |
440 |
|
343 |
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// last thing last, enable fatalities. |
344 |
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painCave.isEventLoop = 0; |
345 |
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|
346 |
mmeineke |
377 |
#endif // is_mpi |
347 |
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} |
348 |
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|
349 |
mmeineke |
572 |
void DumpWriter::writeFinal(double finalTime){ |
350 |
gezelter |
416 |
|
351 |
mmeineke |
377 |
char finalName[500]; |
352 |
|
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ofstream finalOut; |
353 |
gezelter |
416 |
|
354 |
|
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const int BUFFERSIZE = 2000; |
355 |
|
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char tempBuffer[BUFFERSIZE]; |
356 |
|
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char writeLine[BUFFERSIZE]; |
357 |
|
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|
358 |
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double q[4]; |
359 |
|
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DirectionalAtom* dAtom; |
360 |
mmeineke |
787 |
Atom** atoms = entry_plug->atoms; |
361 |
|
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int i; |
362 |
|
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#ifdef IS_MPI |
363 |
|
|
int j, which_node, done, which_atom, local_index; |
364 |
|
|
#else //is_mpi |
365 |
gezelter |
416 |
int nAtoms = entry_plug->n_atoms; |
366 |
mmeineke |
787 |
#endif //is_mpi |
367 |
mmeineke |
377 |
|
368 |
mmeineke |
670 |
double pos[3], vel[3]; |
369 |
gezelter |
416 |
|
370 |
mmeineke |
377 |
#ifdef IS_MPI |
371 |
|
|
if(worldRank == 0 ){ |
372 |
|
|
#endif // is_mpi |
373 |
|
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|
374 |
|
|
strcpy( finalName, entry_plug->finalName ); |
375 |
|
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|
376 |
|
|
finalOut.open( finalName, ios::out | ios::trunc ); |
377 |
|
|
if( !finalOut ){ |
378 |
|
|
sprintf( painCave.errMsg, |
379 |
|
|
"Could not open \"%s\" for final dump output.\n", |
380 |
|
|
finalName ); |
381 |
|
|
painCave.isFatal = 1; |
382 |
|
|
simError(); |
383 |
|
|
} |
384 |
|
|
|
385 |
|
|
// finalOut.setf( ios::scientific ); |
386 |
|
|
|
387 |
|
|
#ifdef IS_MPI |
388 |
|
|
} |
389 |
|
|
|
390 |
|
|
sprintf(checkPointMsg,"Opened file for final configuration\n"); |
391 |
|
|
MPIcheckPoint(); |
392 |
|
|
|
393 |
|
|
#endif //is_mpi |
394 |
|
|
|
395 |
gezelter |
415 |
|
396 |
mmeineke |
377 |
#ifndef IS_MPI |
397 |
|
|
|
398 |
|
|
finalOut << nAtoms << "\n"; |
399 |
|
|
|
400 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
401 |
mmeineke |
590 |
<< entry_plug->Hmat[0][0] << "\t" |
402 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
403 |
gezelter |
591 |
<< entry_plug->Hmat[2][0] << ";\t" |
404 |
mmeineke |
572 |
|
405 |
mmeineke |
590 |
<< entry_plug->Hmat[0][1] << "\t" |
406 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
407 |
gezelter |
591 |
<< entry_plug->Hmat[2][1] << ";\t" |
408 |
mmeineke |
572 |
|
409 |
mmeineke |
590 |
<< entry_plug->Hmat[0][2] << "\t" |
410 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
411 |
gezelter |
591 |
<< entry_plug->Hmat[2][2] << ";\n"; |
412 |
gezelter |
416 |
|
413 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
414 |
|
|
|
415 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
416 |
|
|
atoms[i]->getVel(vel); |
417 |
|
|
|
418 |
mmeineke |
377 |
sprintf( tempBuffer, |
419 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
420 |
|
|
atoms[i]->getType(), |
421 |
mmeineke |
670 |
pos[0], |
422 |
|
|
pos[1], |
423 |
|
|
pos[2], |
424 |
|
|
vel[0], |
425 |
|
|
vel[1], |
426 |
|
|
vel[2]); |
427 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
428 |
|
|
|
429 |
|
|
if( atoms[i]->isDirectional() ){ |
430 |
|
|
|
431 |
|
|
dAtom = (DirectionalAtom *)atoms[i]; |
432 |
|
|
dAtom->getQ( q ); |
433 |
|
|
|
434 |
|
|
sprintf( tempBuffer, |
435 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
436 |
|
|
q[0], |
437 |
|
|
q[1], |
438 |
|
|
q[2], |
439 |
|
|
q[3], |
440 |
|
|
dAtom->getJx(), |
441 |
|
|
dAtom->getJy(), |
442 |
|
|
dAtom->getJz()); |
443 |
|
|
strcat( writeLine, tempBuffer ); |
444 |
|
|
} |
445 |
|
|
else |
446 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
447 |
|
|
|
448 |
|
|
finalOut << writeLine; |
449 |
|
|
} |
450 |
|
|
finalOut.flush(); |
451 |
gezelter |
415 |
finalOut.close(); |
452 |
mmeineke |
377 |
|
453 |
|
|
#else // is_mpi |
454 |
gezelter |
415 |
|
455 |
mmeineke |
440 |
// first thing first, suspend fatalities. |
456 |
|
|
painCave.isEventLoop = 1; |
457 |
|
|
|
458 |
|
|
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
459 |
|
|
int haveError; |
460 |
|
|
|
461 |
mmeineke |
447 |
MPI_Status istatus; |
462 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
463 |
|
|
|
464 |
mmeineke |
377 |
// write out header and node 0's coordinates |
465 |
gezelter |
415 |
|
466 |
mmeineke |
440 |
haveError = 0; |
467 |
mmeineke |
377 |
if( worldRank == 0 ){ |
468 |
|
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
469 |
gezelter |
415 |
|
470 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
471 |
|
|
<< entry_plug->Hmat[0][0] << "\t" |
472 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
473 |
|
|
<< entry_plug->Hmat[2][0] << ";\t" |
474 |
mmeineke |
572 |
|
475 |
gezelter |
591 |
<< entry_plug->Hmat[0][1] << "\t" |
476 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
477 |
|
|
<< entry_plug->Hmat[2][1] << ";\t" |
478 |
mmeineke |
572 |
|
479 |
gezelter |
591 |
<< entry_plug->Hmat[0][2] << "\t" |
480 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
481 |
|
|
<< entry_plug->Hmat[2][2] << ";\n"; |
482 |
mmeineke |
377 |
|
483 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
484 |
gezelter |
415 |
// Get the Node number which has this molecule: |
485 |
mmeineke |
377 |
|
486 |
gezelter |
415 |
which_node = AtomToProcMap[i]; |
487 |
|
|
|
488 |
gezelter |
416 |
if (which_node == mpiSim->getMyNode()) { |
489 |
chuckv |
437 |
|
490 |
|
|
which_atom = i; |
491 |
|
|
local_index=-1; |
492 |
|
|
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
493 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
494 |
|
|
} |
495 |
mmeineke |
670 |
if (local_index != -1) { |
496 |
|
|
|
497 |
|
|
atoms[local_index]->getPos(pos); |
498 |
|
|
atoms[local_index]->getVel(vel); |
499 |
|
|
|
500 |
chuckv |
437 |
sprintf( tempBuffer, |
501 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
502 |
|
|
atoms[local_index]->getType(), |
503 |
mmeineke |
670 |
pos[0], |
504 |
|
|
pos[1], |
505 |
|
|
pos[2], |
506 |
|
|
vel[0], |
507 |
|
|
vel[1], |
508 |
|
|
vel[2]); |
509 |
chuckv |
437 |
strcpy( writeLine, tempBuffer ); |
510 |
mmeineke |
377 |
|
511 |
chuckv |
437 |
if( atoms[local_index]->isDirectional() ){ |
512 |
|
|
|
513 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
514 |
|
|
dAtom->getQ( q ); |
515 |
|
|
|
516 |
|
|
sprintf( tempBuffer, |
517 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
518 |
|
|
q[0], |
519 |
|
|
q[1], |
520 |
|
|
q[2], |
521 |
|
|
q[3], |
522 |
|
|
dAtom->getJx(), |
523 |
|
|
dAtom->getJy(), |
524 |
|
|
dAtom->getJz()); |
525 |
|
|
strcat( writeLine, tempBuffer ); |
526 |
|
|
} |
527 |
|
|
else |
528 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
529 |
|
|
} |
530 |
|
|
else { |
531 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
532 |
|
|
"Atom %d not found on processor %d\n", |
533 |
|
|
i, worldRank ); |
534 |
|
|
haveError= 1; |
535 |
|
|
simError(); |
536 |
chuckv |
437 |
} |
537 |
mmeineke |
440 |
|
538 |
|
|
if(haveError) nodeZeroError(); |
539 |
chuckv |
437 |
|
540 |
mmeineke |
440 |
} |
541 |
|
|
else { |
542 |
gezelter |
415 |
|
543 |
mmeineke |
440 |
myStatus = 1; |
544 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, which_node, |
545 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
546 |
|
|
MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
547 |
|
|
MPI_COMM_WORLD); |
548 |
|
|
MPI_Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
549 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
550 |
|
|
MPI_Recv(&myStatus, 1, MPI_INT, which_node, |
551 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
552 |
mmeineke |
440 |
|
553 |
|
|
if(!myStatus) nodeZeroError(); |
554 |
mmeineke |
377 |
} |
555 |
gezelter |
415 |
|
556 |
mmeineke |
377 |
finalOut << writeLine; |
557 |
|
|
} |
558 |
|
|
|
559 |
gezelter |
415 |
// kill everyone off: |
560 |
mmeineke |
440 |
myStatus = -1; |
561 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
562 |
mmeineke |
447 |
MPI_Send(&myStatus, 1, MPI_INT, j, |
563 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
564 |
mmeineke |
377 |
} |
565 |
|
|
|
566 |
gezelter |
415 |
} else { |
567 |
|
|
|
568 |
|
|
done = 0; |
569 |
|
|
while (!done) { |
570 |
mmeineke |
440 |
|
571 |
mmeineke |
447 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
572 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
573 |
mmeineke |
440 |
|
574 |
|
|
if(!myStatus) anonymousNodeDie(); |
575 |
|
|
|
576 |
|
|
if(myStatus < 0) break; |
577 |
|
|
|
578 |
mmeineke |
447 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
579 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
580 |
mmeineke |
440 |
|
581 |
|
|
myStatus = 1; |
582 |
|
|
local_index=-1; |
583 |
|
|
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
584 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
585 |
|
|
} |
586 |
|
|
if (local_index != -1) { |
587 |
mmeineke |
377 |
|
588 |
mmeineke |
670 |
atoms[local_index]->getPos(pos); |
589 |
|
|
atoms[local_index]->getVel(vel); |
590 |
|
|
|
591 |
mmeineke |
440 |
//format the line |
592 |
|
|
sprintf( tempBuffer, |
593 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
594 |
|
|
atoms[local_index]->getType(), |
595 |
mmeineke |
670 |
pos[0], |
596 |
|
|
pos[1], |
597 |
|
|
pos[2], |
598 |
|
|
vel[0], |
599 |
|
|
vel[1], |
600 |
|
|
vel[2]); // check here. |
601 |
mmeineke |
440 |
strcpy( writeLine, tempBuffer ); |
602 |
|
|
|
603 |
|
|
if( atoms[local_index]->isDirectional() ){ |
604 |
mmeineke |
377 |
|
605 |
mmeineke |
440 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
606 |
|
|
dAtom->getQ( q ); |
607 |
|
|
|
608 |
|
|
sprintf( tempBuffer, |
609 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
610 |
|
|
q[0], |
611 |
|
|
q[1], |
612 |
|
|
q[2], |
613 |
|
|
q[3], |
614 |
|
|
dAtom->getJx(), |
615 |
|
|
dAtom->getJy(), |
616 |
|
|
dAtom->getJz()); |
617 |
|
|
strcat( writeLine, tempBuffer ); |
618 |
|
|
} |
619 |
|
|
else{ |
620 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
621 |
|
|
} |
622 |
|
|
} |
623 |
|
|
else { |
624 |
|
|
sprintf(painCave.errMsg, |
625 |
|
|
"Atom %d not found on processor %d\n", |
626 |
|
|
which_atom, worldRank ); |
627 |
|
|
myStatus = 0; |
628 |
|
|
simError(); |
629 |
|
|
|
630 |
|
|
strcpy( writeLine, "Hello, I'm an error.\n"); |
631 |
mmeineke |
377 |
} |
632 |
mmeineke |
440 |
|
633 |
mmeineke |
447 |
MPI_Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
634 |
|
|
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
635 |
|
|
MPI_Send( &myStatus, 1, MPI_INT, 0, |
636 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
637 |
mmeineke |
377 |
} |
638 |
gezelter |
419 |
} |
639 |
gezelter |
415 |
finalOut.flush(); |
640 |
|
|
sprintf( checkPointMsg, |
641 |
|
|
"Sucessfully took a dump.\n"); |
642 |
|
|
MPIcheckPoint(); |
643 |
mmeineke |
440 |
|
644 |
gezelter |
415 |
if( worldRank == 0 ) finalOut.close(); |
645 |
mmeineke |
377 |
#endif // is_mpi |
646 |
|
|
} |
647 |
mmeineke |
440 |
|
648 |
|
|
|
649 |
|
|
|
650 |
|
|
#ifdef IS_MPI |
651 |
|
|
|
652 |
|
|
// a couple of functions to let us escape the write loop |
653 |
|
|
|
654 |
|
|
void dWrite::nodeZeroError( void ){ |
655 |
|
|
int j, myStatus; |
656 |
|
|
|
657 |
|
|
myStatus = 0; |
658 |
|
|
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
659 |
mmeineke |
447 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
660 |
|
|
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
661 |
mmeineke |
440 |
} |
662 |
|
|
|
663 |
|
|
|
664 |
|
|
MPI_Finalize(); |
665 |
|
|
exit (0); |
666 |
|
|
|
667 |
|
|
} |
668 |
|
|
|
669 |
|
|
void dWrite::anonymousNodeDie( void ){ |
670 |
|
|
|
671 |
|
|
MPI_Finalize(); |
672 |
|
|
exit (0); |
673 |
|
|
} |
674 |
|
|
|
675 |
|
|
#endif //is_mpi |