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#include <cstring> |
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#define _FILE_OFFSET_BITS 64 |
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|
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#include <string.h> |
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#include <iostream> |
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#include <fstream> |
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|
7 |
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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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#define TAKE_THIS_TAG 0 |
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|
11 |
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namespace dWrite{ |
12 |
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void DieDieDie( void ); |
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} |
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|
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using namespace dWrite; |
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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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|
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|
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|
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DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
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|
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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 |
28 |
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|
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|
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|
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|
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strcpy( outName, entry_plug->sampleName ); |
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|
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outFile.open(outName, ios::out | ios::trunc ); |
32 |
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|
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|
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if( !outFile ){ |
34 |
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|
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|
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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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|
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|
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//outFile.setf( ios::scientific ); |
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#ifdef IS_MPI |
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} |
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void DumpWriter::writeDump( double currentTime ){ |
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|
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|
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const int BUFFERSIZE = 2000; |
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const int MINIBUFFERSIZE = 10; |
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|
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char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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|
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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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double atomTransData[6]; |
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double atomOrientData[7]; |
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int isDirectional; |
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char* atomTypeString; |
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char MPIatomTypeString[MINIBUFFERSIZE]; |
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int me; |
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int atomTypeTag; |
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int atomIsDirectionalTag; |
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int atomTransDataTag; |
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int atomOrientDataTag; |
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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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|
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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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|
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double pos[3], vel[3]; |
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|
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// write current frame to the eor file |
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|
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this->writeFinal( currentTime ); |
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|
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#ifndef IS_MPI |
101 |
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|
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|
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outFile << nAtoms << "\n"; |
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|
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outFile << currentTime << "\t" |
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<< entry_plug->box_x << "\t" |
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<< entry_plug->box_y << "\t" |
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<< entry_plug->box_z << "\n"; |
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|
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|
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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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|
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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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|
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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] << ";"; |
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//write out additional parameters, such as chi and eta |
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outFile << entry_plug->the_integrator->getAdditionalParameters(); |
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outFile << endl; |
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|
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for( i=0; i<nAtoms; i++ ){ |
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|
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atoms[i]->getPos(pos); |
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atoms[i]->getVel(vel); |
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|
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sprintf( tempBuffer, |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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atoms[i]->getType(), |
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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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pos[0], |
129 |
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pos[1], |
130 |
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pos[2], |
131 |
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vel[0], |
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vel[1], |
133 |
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vel[2]); |
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strcpy( writeLine, tempBuffer ); |
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|
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if( atoms[i]->isDirectional() ){ |
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|
137 |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
139 |
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dAtom->getQ( q ); |
140 |
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|
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|
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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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} |
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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" ); |
154 |
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|
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outFile << writeLine; |
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} |
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outFile.flush(); |
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|
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#else // is_mpi |
160 |
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|
161 |
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int masterIndex; |
162 |
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int nodeAtomsStart; |
128 |
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int nodeAtomsEnd; |
129 |
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int mpiErr; |
130 |
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int sendError; |
131 |
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int procIndex; |
132 |
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|
133 |
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MPI_Status istatus[MPI_STATUS_SIZE]; |
161 |
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// first thing first, suspend fatalities. |
162 |
> |
painCave.isEventLoop = 1; |
163 |
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|
164 |
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|
164 |
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int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
165 |
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int haveError; |
166 |
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|
167 |
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MPI_Status istatus; |
168 |
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int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
169 |
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|
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// write out header and node 0's coordinates |
171 |
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|
172 |
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if( worldRank == 0 ){ |
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outFile << mpiSim->getTotAtoms() << "\n"; |
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|
141 |
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outFile << currentTime << "\t" |
142 |
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<< entry_plug->box_x << "\t" |
143 |
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<< entry_plug->box_y << "\t" |
144 |
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<< entry_plug->box_z << "\n"; |
174 |
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|
175 |
< |
masterIndex = 0; |
176 |
< |
for( i=0; i<nAtoms; i++ ){ |
177 |
< |
|
178 |
< |
sprintf( tempBuffer, |
150 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
151 |
< |
atoms[i]->getType(), |
152 |
< |
atoms[i]->getX(), |
153 |
< |
atoms[i]->getY(), |
154 |
< |
atoms[i]->getZ(), |
155 |
< |
atoms[i]->get_vx(), |
156 |
< |
atoms[i]->get_vy(), |
157 |
< |
atoms[i]->get_vz()); |
158 |
< |
strcpy( writeLine, tempBuffer ); |
159 |
< |
|
160 |
< |
if( atoms[i]->isDirectional() ){ |
161 |
< |
|
162 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
163 |
< |
dAtom->getQ( q ); |
164 |
< |
|
165 |
< |
sprintf( tempBuffer, |
166 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
167 |
< |
q[0], |
168 |
< |
q[1], |
169 |
< |
q[2], |
170 |
< |
q[3], |
171 |
< |
dAtom->getJx(), |
172 |
< |
dAtom->getJy(), |
173 |
< |
dAtom->getJz()); |
174 |
< |
strcat( writeLine, tempBuffer ); |
175 |
< |
} |
176 |
< |
else |
177 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
178 |
< |
|
179 |
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outFile << writeLine; |
180 |
< |
masterIndex++; |
181 |
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} |
182 |
< |
outFile.flush(); |
183 |
< |
} |
175 |
> |
outFile << currentTime << ";\t" |
176 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
177 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
178 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
179 |
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|
180 |
< |
sprintf( checkPointMsg, |
181 |
< |
"Sucessfully wrote node 0's dump configuration.\n"); |
182 |
< |
MPIcheckPoint(); |
188 |
< |
|
189 |
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for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
190 |
< |
procIndex++){ |
180 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
181 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
182 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
183 |
|
|
184 |
< |
if( worldRank == 0 ){ |
185 |
< |
|
186 |
< |
mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
195 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
196 |
< |
|
197 |
< |
mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
198 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
199 |
< |
|
200 |
< |
// Make sure where node 0 is writing to, matches where the |
201 |
< |
// receiving node expects it to be. |
202 |
< |
|
203 |
< |
if (masterIndex != nodeAtomsStart){ |
204 |
< |
sendError = 1; |
205 |
< |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
206 |
< |
MPI_COMM_WORLD); |
207 |
< |
sprintf(painCave.errMsg, |
208 |
< |
"DumpWriter error: atoms start index (%d) for " |
209 |
< |
"node %d not equal to master index (%d)", |
210 |
< |
nodeAtomsStart,procIndex,masterIndex ); |
211 |
< |
painCave.isFatal = 1; |
212 |
< |
simError(); |
213 |
< |
} |
214 |
< |
|
215 |
< |
sendError = 0; |
216 |
< |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
217 |
< |
MPI_COMM_WORLD); |
218 |
< |
|
219 |
< |
// recieve the nodes writeLines |
220 |
< |
|
221 |
< |
for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
222 |
< |
|
223 |
< |
mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
224 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
225 |
< |
|
226 |
< |
outFile << writeLine; |
227 |
< |
masterIndex++; |
228 |
< |
} |
229 |
< |
} |
184 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
185 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
186 |
> |
<< entry_plug->Hmat[2][2] << ";"; |
187 |
|
|
188 |
< |
else if( worldRank == procIndex ){ |
188 |
> |
outFile << entry_plug->the_integrator->getAdditionalParameters(); |
189 |
> |
outFile << endl; |
190 |
> |
outFile.flush(); |
191 |
> |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
192 |
> |
// Get the Node number which has this atom; |
193 |
|
|
194 |
< |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
234 |
< |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
194 |
> |
which_node = AtomToProcMap[i]; |
195 |
|
|
196 |
< |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
197 |
< |
MPI_COMM_WORLD); |
198 |
< |
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
199 |
< |
MPI_COMM_WORLD); |
200 |
< |
|
201 |
< |
sendError = -1; |
242 |
< |
mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
243 |
< |
MPI_COMM_WORLD, istatus); |
196 |
> |
if (which_node != 0) { |
197 |
> |
|
198 |
> |
atomTypeTag = 4*i; |
199 |
> |
atomIsDirectionalTag = 4*i + 1; |
200 |
> |
atomTransDataTag = 4*i + 2; |
201 |
> |
atomOrientDataTag = 4*i + 3; |
202 |
|
|
203 |
< |
if (sendError) MPIcheckPoint(); |
203 |
> |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
204 |
> |
atomTypeTag, MPI_COMM_WORLD, &istatus); |
205 |
> |
|
206 |
> |
strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE); |
207 |
|
|
208 |
< |
// send current node's configuration line by line. |
208 |
> |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
209 |
> |
atomIsDirectionalTag, MPI_COMM_WORLD, &istatus); |
210 |
> |
|
211 |
> |
MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node, |
212 |
> |
atomTransDataTag, MPI_COMM_WORLD, &istatus); |
213 |
|
|
214 |
< |
for( i=0; i<nAtoms; i++ ){ |
214 |
> |
if (isDirectional) { |
215 |
|
|
216 |
< |
sprintf( tempBuffer, |
217 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
218 |
< |
atoms[i]->getType(), |
219 |
< |
atoms[i]->getX(), |
220 |
< |
atoms[i]->getY(), |
221 |
< |
atoms[i]->getZ(), |
222 |
< |
atoms[i]->get_vx(), |
223 |
< |
atoms[i]->get_vy(), |
224 |
< |
atoms[i]->get_vz()); // check here. |
225 |
< |
strcpy( writeLine, tempBuffer ); |
226 |
< |
|
227 |
< |
if( atoms[i]->isDirectional() ){ |
228 |
< |
|
229 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
230 |
< |
dAtom->getQ( q ); |
231 |
< |
|
232 |
< |
sprintf( tempBuffer, |
233 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
234 |
< |
q[0], |
235 |
< |
q[1], |
236 |
< |
q[2], |
237 |
< |
q[3], |
238 |
< |
dAtom->getJx(), |
239 |
< |
dAtom->getJy(), |
240 |
< |
dAtom->getJz()); |
241 |
< |
strcat( writeLine, tempBuffer ); |
216 |
> |
MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node, |
217 |
> |
atomOrientDataTag, MPI_COMM_WORLD, &istatus); |
218 |
> |
|
219 |
> |
} |
220 |
> |
|
221 |
> |
} else { |
222 |
> |
|
223 |
> |
haveError = 0; |
224 |
> |
which_atom = i; |
225 |
> |
local_index=-1; |
226 |
> |
|
227 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
228 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
229 |
> |
} |
230 |
> |
|
231 |
> |
if (local_index != -1) { |
232 |
> |
|
233 |
> |
atomTypeString = atoms[local_index]->getType(); |
234 |
> |
|
235 |
> |
atoms[local_index]->getPos(pos); |
236 |
> |
atoms[local_index]->getVel(vel); |
237 |
> |
|
238 |
> |
atomTransData[0] = pos[0]; |
239 |
> |
atomTransData[1] = pos[1]; |
240 |
> |
atomTransData[2] = pos[2]; |
241 |
> |
|
242 |
> |
atomTransData[3] = vel[0]; |
243 |
> |
atomTransData[4] = vel[1]; |
244 |
> |
atomTransData[5] = vel[2]; |
245 |
> |
|
246 |
> |
isDirectional = 0; |
247 |
> |
|
248 |
> |
if( atoms[local_index]->isDirectional() ){ |
249 |
> |
|
250 |
> |
isDirectional = 1; |
251 |
> |
|
252 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
253 |
> |
dAtom->getQ( q ); |
254 |
> |
|
255 |
> |
atomOrientData[0] = q[0]; |
256 |
> |
atomOrientData[1] = q[1]; |
257 |
> |
atomOrientData[2] = q[2]; |
258 |
> |
atomOrientData[3] = q[3]; |
259 |
> |
|
260 |
> |
atomOrientData[4] = dAtom->getJx(); |
261 |
> |
atomOrientData[5] = dAtom->getJy(); |
262 |
> |
atomOrientData[6] = dAtom->getJz(); |
263 |
> |
} |
264 |
> |
|
265 |
> |
} else { |
266 |
> |
sprintf(painCave.errMsg, |
267 |
> |
"Atom %d not found on processor %d\n", |
268 |
> |
i, worldRank ); |
269 |
> |
haveError= 1; |
270 |
> |
simError(); |
271 |
|
} |
272 |
< |
else |
273 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
274 |
< |
|
275 |
< |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
276 |
< |
MPI_COMM_WORLD); |
272 |
> |
|
273 |
> |
if(haveError) DieDieDie(); |
274 |
> |
|
275 |
> |
// If we've survived to here, format the line: |
276 |
> |
|
277 |
> |
sprintf( tempBuffer, |
278 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
279 |
> |
atomTypeString, |
280 |
> |
atomTransData[0], |
281 |
> |
atomTransData[1], |
282 |
> |
atomTransData[2], |
283 |
> |
atomTransData[3], |
284 |
> |
atomTransData[4], |
285 |
> |
atomTransData[5]); |
286 |
> |
|
287 |
> |
strcpy( writeLine, tempBuffer ); |
288 |
> |
|
289 |
> |
if (isDirectional) { |
290 |
> |
|
291 |
> |
sprintf( tempBuffer, |
292 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
293 |
> |
atomOrientData[0], |
294 |
> |
atomOrientData[1], |
295 |
> |
atomOrientData[2], |
296 |
> |
atomOrientData[3], |
297 |
> |
atomOrientData[4], |
298 |
> |
atomOrientData[5], |
299 |
> |
atomOrientData[6]); |
300 |
> |
strcat( writeLine, tempBuffer ); |
301 |
> |
|
302 |
> |
} else { |
303 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
304 |
> |
} |
305 |
> |
|
306 |
> |
outFile << writeLine; |
307 |
> |
outFile.flush(); |
308 |
|
} |
309 |
|
} |
310 |
+ |
|
311 |
+ |
outFile.flush(); |
312 |
+ |
sprintf( checkPointMsg, |
313 |
+ |
"Sucessfully took a dump.\n"); |
314 |
+ |
MPIcheckPoint(); |
315 |
+ |
|
316 |
+ |
} else { |
317 |
+ |
|
318 |
+ |
// worldRank != 0, so I'm a remote node. |
319 |
+ |
|
320 |
+ |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
321 |
|
|
322 |
< |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
323 |
< |
procIndex); |
324 |
< |
MPIcheckPoint(); |
325 |
< |
} |
322 |
> |
// Am I the node which has this atom? |
323 |
> |
|
324 |
> |
if (AtomToProcMap[i] == worldRank) { |
325 |
> |
|
326 |
> |
local_index=-1; |
327 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
328 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
329 |
> |
} |
330 |
> |
if (local_index != -1) { |
331 |
> |
|
332 |
> |
atomTypeString = atoms[local_index]->getType(); |
333 |
> |
|
334 |
> |
atoms[local_index]->getPos(pos); |
335 |
> |
atoms[local_index]->getVel(vel); |
336 |
> |
|
337 |
> |
atomTransData[0] = pos[0]; |
338 |
> |
atomTransData[1] = pos[1]; |
339 |
> |
atomTransData[2] = pos[2]; |
340 |
> |
|
341 |
> |
atomTransData[3] = vel[0]; |
342 |
> |
atomTransData[4] = vel[1]; |
343 |
> |
atomTransData[5] = vel[2]; |
344 |
> |
|
345 |
> |
isDirectional = 0; |
346 |
> |
|
347 |
> |
if( atoms[local_index]->isDirectional() ){ |
348 |
> |
|
349 |
> |
isDirectional = 1; |
350 |
> |
|
351 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
352 |
> |
dAtom->getQ( q ); |
353 |
> |
|
354 |
> |
atomOrientData[0] = q[0]; |
355 |
> |
atomOrientData[1] = q[1]; |
356 |
> |
atomOrientData[2] = q[2]; |
357 |
> |
atomOrientData[3] = q[3]; |
358 |
> |
|
359 |
> |
atomOrientData[4] = dAtom->getJx(); |
360 |
> |
atomOrientData[5] = dAtom->getJy(); |
361 |
> |
atomOrientData[6] = dAtom->getJz(); |
362 |
> |
} |
363 |
> |
|
364 |
> |
} else { |
365 |
> |
sprintf(painCave.errMsg, |
366 |
> |
"Atom %d not found on processor %d\n", |
367 |
> |
i, worldRank ); |
368 |
> |
haveError= 1; |
369 |
> |
simError(); |
370 |
> |
} |
371 |
> |
|
372 |
> |
// I've survived this far, so send off the data! |
373 |
> |
|
374 |
> |
atomTypeTag = 4*i; |
375 |
> |
atomIsDirectionalTag = 4*i + 1; |
376 |
> |
atomTransDataTag = 4*i + 2; |
377 |
> |
atomOrientDataTag = 4*i + 3; |
378 |
> |
|
379 |
> |
|
380 |
> |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
381 |
> |
|
382 |
> |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
383 |
> |
atomTypeTag, MPI_COMM_WORLD); |
384 |
> |
|
385 |
> |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
386 |
> |
atomIsDirectionalTag, MPI_COMM_WORLD); |
387 |
> |
|
388 |
> |
MPI_Send(atomTransData, 6, MPI_DOUBLE, 0, |
389 |
> |
atomTransDataTag, MPI_COMM_WORLD); |
390 |
> |
|
391 |
> |
if (isDirectional) { |
392 |
> |
|
393 |
> |
MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0, |
394 |
> |
atomOrientDataTag, MPI_COMM_WORLD); |
395 |
> |
|
396 |
> |
} |
397 |
> |
|
398 |
> |
} |
399 |
> |
} |
400 |
> |
|
401 |
> |
sprintf( checkPointMsg, |
402 |
> |
"Sucessfully took a dump.\n"); |
403 |
> |
MPIcheckPoint(); |
404 |
|
|
405 |
+ |
} |
406 |
+ |
|
407 |
+ |
painCave.isEventLoop = 0; |
408 |
+ |
|
409 |
|
#endif // is_mpi |
410 |
|
} |
411 |
|
|
412 |
+ |
void DumpWriter::writeFinal(double finalTime){ |
413 |
|
|
414 |
+ |
char finalName[500]; |
415 |
+ |
ofstream finalOut; |
416 |
|
|
296 |
– |
void DumpWriter::writeFinal(){ |
297 |
– |
|
298 |
– |
|
417 |
|
const int BUFFERSIZE = 2000; |
418 |
< |
char tempBuffer[500]; |
418 |
> |
const int MINIBUFFERSIZE = 10; |
419 |
> |
char tempBuffer[BUFFERSIZE]; |
420 |
|
char writeLine[BUFFERSIZE]; |
302 |
– |
|
303 |
– |
char finalName[500]; |
421 |
|
|
305 |
– |
int i; |
422 |
|
double q[4]; |
423 |
|
DirectionalAtom* dAtom; |
308 |
– |
int nAtoms = entry_plug->n_atoms; |
424 |
|
Atom** atoms = entry_plug->atoms; |
425 |
< |
|
426 |
< |
ofstream finalOut; |
427 |
< |
|
425 |
> |
int i; |
426 |
> |
#ifdef IS_MPI |
427 |
> |
int j, which_node, done, which_atom, local_index; |
428 |
> |
double atomTransData[6]; |
429 |
> |
double atomOrientData[7]; |
430 |
> |
int isDirectional; |
431 |
> |
char* atomTypeString; |
432 |
> |
char MPIatomTypeString[MINIBUFFERSIZE]; |
433 |
> |
int atomTypeTag; |
434 |
> |
int atomIsDirectionalTag; |
435 |
> |
int atomTransDataTag; |
436 |
> |
int atomOrientDataTag; |
437 |
> |
#else //is_mpi |
438 |
> |
int nAtoms = entry_plug->n_atoms; |
439 |
> |
#endif //is_mpi |
440 |
> |
|
441 |
> |
double pos[3], vel[3]; |
442 |
> |
|
443 |
|
#ifdef IS_MPI |
444 |
|
if(worldRank == 0 ){ |
445 |
|
#endif // is_mpi |
446 |
< |
|
446 |
> |
|
447 |
|
strcpy( finalName, entry_plug->finalName ); |
448 |
< |
|
448 |
> |
|
449 |
|
finalOut.open( finalName, ios::out | ios::trunc ); |
450 |
|
if( !finalOut ){ |
451 |
|
sprintf( painCave.errMsg, |
454 |
|
painCave.isFatal = 1; |
455 |
|
simError(); |
456 |
|
} |
457 |
< |
|
457 |
> |
|
458 |
|
// finalOut.setf( ios::scientific ); |
459 |
< |
|
459 |
> |
|
460 |
|
#ifdef IS_MPI |
461 |
|
} |
462 |
< |
|
462 |
> |
|
463 |
|
sprintf(checkPointMsg,"Opened file for final configuration\n"); |
464 |
< |
MPIcheckPoint(); |
465 |
< |
|
464 |
> |
MPIcheckPoint(); |
465 |
> |
|
466 |
|
#endif //is_mpi |
467 |
|
|
338 |
– |
|
468 |
|
|
469 |
|
#ifndef IS_MPI |
470 |
< |
|
470 |
> |
|
471 |
|
finalOut << nAtoms << "\n"; |
472 |
< |
|
473 |
< |
finalOut << entry_plug->box_x << "\t" |
474 |
< |
<< entry_plug->box_y << "\t" |
475 |
< |
<< entry_plug->box_z << "\n"; |
476 |
< |
|
472 |
> |
|
473 |
> |
finalOut << finalTime << ";\t" |
474 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
475 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
476 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
477 |
> |
|
478 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
479 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
480 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
481 |
> |
|
482 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
483 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
484 |
> |
<< entry_plug->Hmat[2][2] << ";"; |
485 |
> |
|
486 |
> |
//write out additional parameters, such as chi and eta |
487 |
> |
finalOut << entry_plug->the_integrator->getAdditionalParameters(); |
488 |
> |
finalOut << endl; |
489 |
> |
|
490 |
|
for( i=0; i<nAtoms; i++ ){ |
491 |
< |
|
491 |
> |
|
492 |
> |
atoms[i]->getPos(pos); |
493 |
> |
atoms[i]->getVel(vel); |
494 |
> |
|
495 |
|
sprintf( tempBuffer, |
496 |
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
497 |
|
atoms[i]->getType(), |
498 |
< |
atoms[i]->getX(), |
499 |
< |
atoms[i]->getY(), |
500 |
< |
atoms[i]->getZ(), |
501 |
< |
atoms[i]->get_vx(), |
502 |
< |
atoms[i]->get_vy(), |
503 |
< |
atoms[i]->get_vz()); |
498 |
> |
pos[0], |
499 |
> |
pos[1], |
500 |
> |
pos[2], |
501 |
> |
vel[0], |
502 |
> |
vel[1], |
503 |
> |
vel[2]); |
504 |
|
strcpy( writeLine, tempBuffer ); |
505 |
|
|
506 |
|
if( atoms[i]->isDirectional() ){ |
507 |
< |
|
507 |
> |
|
508 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
509 |
|
dAtom->getQ( q ); |
510 |
< |
|
510 |
> |
|
511 |
|
sprintf( tempBuffer, |
512 |
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
513 |
|
q[0], |
521 |
|
} |
522 |
|
else |
523 |
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
524 |
< |
|
524 |
> |
|
525 |
|
finalOut << writeLine; |
526 |
|
} |
527 |
|
finalOut.flush(); |
528 |
+ |
finalOut.close(); |
529 |
|
|
530 |
|
#else // is_mpi |
531 |
|
|
532 |
< |
int masterIndex; |
533 |
< |
int nodeAtomsStart; |
388 |
< |
int nodeAtomsEnd; |
389 |
< |
int mpiErr; |
390 |
< |
int sendError; |
391 |
< |
int procIndex; |
392 |
< |
|
393 |
< |
MPI_Status istatus[MPI_STATUS_SIZE]; |
532 |
> |
// first thing first, suspend fatalities. |
533 |
> |
painCave.isEventLoop = 1; |
534 |
|
|
535 |
< |
|
535 |
> |
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
536 |
> |
int haveError; |
537 |
> |
|
538 |
> |
MPI_Status istatus; |
539 |
> |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
540 |
> |
|
541 |
|
// write out header and node 0's coordinates |
542 |
|
|
543 |
|
if( worldRank == 0 ){ |
544 |
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
545 |
< |
|
546 |
< |
finalOut << entry_plug->box_x << "\t" |
547 |
< |
<< entry_plug->box_y << "\t" |
548 |
< |
<< entry_plug->box_z << "\n"; |
549 |
< |
|
550 |
< |
masterIndex = 0; |
551 |
< |
|
552 |
< |
for( i=0; i<nAtoms; i++ ){ |
553 |
< |
|
554 |
< |
sprintf( tempBuffer, |
555 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
556 |
< |
atoms[i]->getType(), |
557 |
< |
atoms[i]->getX(), |
558 |
< |
atoms[i]->getY(), |
559 |
< |
atoms[i]->getZ(), |
560 |
< |
atoms[i]->get_vx(), |
416 |
< |
atoms[i]->get_vy(), |
417 |
< |
atoms[i]->get_vz()); |
418 |
< |
strcpy( writeLine, tempBuffer ); |
419 |
< |
|
420 |
< |
if( atoms[i]->isDirectional() ){ |
421 |
< |
|
422 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
423 |
< |
dAtom->getQ( q ); |
424 |
< |
|
425 |
< |
sprintf( tempBuffer, |
426 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
427 |
< |
q[0], |
428 |
< |
q[1], |
429 |
< |
q[2], |
430 |
< |
q[3], |
431 |
< |
dAtom->getJx(), |
432 |
< |
dAtom->getJy(), |
433 |
< |
dAtom->getJz()); |
434 |
< |
strcat( writeLine, tempBuffer ); |
435 |
< |
} |
436 |
< |
else |
437 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
438 |
< |
|
439 |
< |
finalOut << writeLine; |
440 |
< |
masterIndex++; |
441 |
< |
} |
545 |
> |
|
546 |
> |
finalOut << finalTime << ";\t" |
547 |
> |
<< entry_plug->Hmat[0][0] << "\t" |
548 |
> |
<< entry_plug->Hmat[1][0] << "\t" |
549 |
> |
<< entry_plug->Hmat[2][0] << ";\t" |
550 |
> |
|
551 |
> |
<< entry_plug->Hmat[0][1] << "\t" |
552 |
> |
<< entry_plug->Hmat[1][1] << "\t" |
553 |
> |
<< entry_plug->Hmat[2][1] << ";\t" |
554 |
> |
|
555 |
> |
<< entry_plug->Hmat[0][2] << "\t" |
556 |
> |
<< entry_plug->Hmat[1][2] << "\t" |
557 |
> |
<< entry_plug->Hmat[2][2] << ";"; |
558 |
> |
|
559 |
> |
finalOut << entry_plug->the_integrator->getAdditionalParameters(); |
560 |
> |
finalOut << endl; |
561 |
|
finalOut.flush(); |
562 |
< |
} |
563 |
< |
|
445 |
< |
for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
446 |
< |
procIndex++){ |
562 |
> |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
563 |
> |
// Get the Node number which has this atom; |
564 |
|
|
565 |
< |
if( worldRank == 0 ){ |
449 |
< |
|
450 |
< |
mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
451 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
565 |
> |
which_node = AtomToProcMap[i]; |
566 |
|
|
567 |
< |
mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
568 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
569 |
< |
|
570 |
< |
// Make sure where node 0 is writing to, matches where the |
571 |
< |
// receiving node expects it to be. |
572 |
< |
|
459 |
< |
if (masterIndex != nodeAtomsStart){ |
460 |
< |
sendError = 1; |
461 |
< |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
462 |
< |
MPI_COMM_WORLD); |
463 |
< |
sprintf(painCave.errMsg, |
464 |
< |
"DumpWriter error: atoms start index (%d) for " |
465 |
< |
"node %d not equal to master index (%d)", |
466 |
< |
nodeAtomsStart,procIndex,masterIndex ); |
467 |
< |
painCave.isFatal = 1; |
468 |
< |
simError(); |
469 |
< |
} |
470 |
< |
|
471 |
< |
sendError = 0; |
472 |
< |
mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
473 |
< |
MPI_COMM_WORLD); |
567 |
> |
if (which_node != 0) { |
568 |
> |
|
569 |
> |
atomTypeTag = 4*i; |
570 |
> |
atomIsDirectionalTag = 4*i + 1; |
571 |
> |
atomTransDataTag = 4*i + 2; |
572 |
> |
atomOrientDataTag = 4*i + 3; |
573 |
|
|
574 |
< |
// recieve the nodes writeLines |
574 |
> |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
575 |
> |
atomTypeTag, MPI_COMM_WORLD, &istatus); |
576 |
> |
|
577 |
> |
strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE); |
578 |
|
|
579 |
< |
for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
580 |
< |
|
581 |
< |
mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
582 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
579 |
> |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
580 |
> |
atomIsDirectionalTag, MPI_COMM_WORLD, &istatus); |
581 |
> |
|
582 |
> |
MPI_Recv(atomTransData, 6, MPI_DOUBLE, which_node, |
583 |
> |
atomTransDataTag, MPI_COMM_WORLD, &istatus); |
584 |
|
|
585 |
< |
finalOut << writeLine; |
483 |
< |
masterIndex++; |
484 |
< |
} |
585 |
> |
if (isDirectional) { |
586 |
|
|
587 |
< |
finalOut.flush(); |
588 |
< |
} |
587 |
> |
MPI_Recv(atomOrientData, 7, MPI_DOUBLE, which_node, |
588 |
> |
atomOrientDataTag, MPI_COMM_WORLD, &istatus); |
589 |
|
|
590 |
< |
else if( worldRank == procIndex ){ |
590 |
> |
} |
591 |
|
|
592 |
< |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
593 |
< |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
594 |
< |
|
595 |
< |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
596 |
< |
MPI_COMM_WORLD); |
496 |
< |
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
497 |
< |
MPI_COMM_WORLD); |
498 |
< |
|
499 |
< |
mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
500 |
< |
MPI_COMM_WORLD, istatus); |
501 |
< |
if (sendError) MPIcheckPoint(); |
592 |
> |
} else { |
593 |
> |
|
594 |
> |
haveError = 0; |
595 |
> |
which_atom = i; |
596 |
> |
local_index=-1; |
597 |
|
|
598 |
< |
// send current node's configuration line by line. |
598 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
599 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
600 |
> |
} |
601 |
|
|
602 |
< |
for( i=0; i<nAtoms; i++ ){ |
603 |
< |
|
604 |
< |
sprintf( tempBuffer, |
605 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
606 |
< |
atoms[i]->getType(), |
607 |
< |
atoms[i]->getX(), |
608 |
< |
atoms[i]->getY(), |
609 |
< |
atoms[i]->getZ(), |
610 |
< |
atoms[i]->get_vx(), |
611 |
< |
atoms[i]->get_vy(), |
612 |
< |
atoms[i]->get_vz()); |
613 |
< |
strcpy( writeLine, tempBuffer ); |
614 |
< |
|
615 |
< |
if( atoms[i]->isDirectional() ){ |
616 |
< |
|
617 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
618 |
< |
dAtom->getQ( q ); |
619 |
< |
|
620 |
< |
sprintf( tempBuffer, |
621 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
622 |
< |
q[0], |
623 |
< |
q[1], |
624 |
< |
q[2], |
625 |
< |
q[3], |
626 |
< |
dAtom->getJx(), |
627 |
< |
dAtom->getJy(), |
628 |
< |
dAtom->getJz()); |
629 |
< |
strcat( writeLine, tempBuffer ); |
602 |
> |
if (local_index != -1) { |
603 |
> |
|
604 |
> |
atomTypeString = atoms[local_index]->getType(); |
605 |
> |
|
606 |
> |
atoms[local_index]->getPos(pos); |
607 |
> |
atoms[local_index]->getVel(vel); |
608 |
> |
|
609 |
> |
atomTransData[0] = pos[0]; |
610 |
> |
atomTransData[1] = pos[1]; |
611 |
> |
atomTransData[2] = pos[2]; |
612 |
> |
|
613 |
> |
atomTransData[3] = vel[0]; |
614 |
> |
atomTransData[4] = vel[1]; |
615 |
> |
atomTransData[5] = vel[2]; |
616 |
> |
|
617 |
> |
isDirectional = 0; |
618 |
> |
|
619 |
> |
if( atoms[local_index]->isDirectional() ){ |
620 |
> |
|
621 |
> |
isDirectional = 1; |
622 |
> |
|
623 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
624 |
> |
dAtom->getQ( q ); |
625 |
> |
|
626 |
> |
atomOrientData[0] = q[0]; |
627 |
> |
atomOrientData[1] = q[1]; |
628 |
> |
atomOrientData[2] = q[2]; |
629 |
> |
atomOrientData[3] = q[3]; |
630 |
> |
|
631 |
> |
atomOrientData[4] = dAtom->getJx(); |
632 |
> |
atomOrientData[5] = dAtom->getJy(); |
633 |
> |
atomOrientData[6] = dAtom->getJz(); |
634 |
> |
} |
635 |
> |
|
636 |
> |
} else { |
637 |
> |
sprintf(painCave.errMsg, |
638 |
> |
"Atom %d not found on processor %d\n", |
639 |
> |
i, worldRank ); |
640 |
> |
haveError= 1; |
641 |
> |
simError(); |
642 |
|
} |
643 |
< |
else |
644 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
645 |
< |
|
646 |
< |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
647 |
< |
MPI_COMM_WORLD); |
643 |
> |
|
644 |
> |
if(haveError) DieDieDie(); |
645 |
> |
|
646 |
> |
// If we've survived to here, format the line: |
647 |
> |
|
648 |
> |
sprintf( tempBuffer, |
649 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
650 |
> |
atomTypeString, |
651 |
> |
atomTransData[0], |
652 |
> |
atomTransData[1], |
653 |
> |
atomTransData[2], |
654 |
> |
atomTransData[3], |
655 |
> |
atomTransData[4], |
656 |
> |
atomTransData[5]); |
657 |
> |
|
658 |
> |
strcpy( writeLine, tempBuffer ); |
659 |
> |
|
660 |
> |
if (isDirectional) { |
661 |
> |
|
662 |
> |
sprintf( tempBuffer, |
663 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
664 |
> |
atomOrientData[0], |
665 |
> |
atomOrientData[1], |
666 |
> |
atomOrientData[2], |
667 |
> |
atomOrientData[3], |
668 |
> |
atomOrientData[4], |
669 |
> |
atomOrientData[5], |
670 |
> |
atomOrientData[6]); |
671 |
> |
strcat( writeLine, tempBuffer ); |
672 |
> |
|
673 |
> |
} else { |
674 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
675 |
> |
} |
676 |
> |
|
677 |
> |
finalOut << writeLine; |
678 |
> |
finalOut.flush(); |
679 |
|
} |
680 |
|
} |
681 |
+ |
|
682 |
+ |
finalOut.flush(); |
683 |
+ |
sprintf( checkPointMsg, |
684 |
+ |
"Sucessfully took a dump.\n"); |
685 |
+ |
MPIcheckPoint(); |
686 |
+ |
|
687 |
+ |
} else { |
688 |
+ |
|
689 |
+ |
// worldRank != 0, so I'm a remote node. |
690 |
+ |
|
691 |
+ |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
692 |
|
|
693 |
< |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
694 |
< |
procIndex); |
695 |
< |
MPIcheckPoint(); |
545 |
< |
} |
693 |
> |
// Am I the node which has this atom? |
694 |
> |
|
695 |
> |
if (AtomToProcMap[i] == worldRank) { |
696 |
|
|
697 |
< |
if( worldRank == 0 ) finalOut.close(); |
697 |
> |
local_index=-1; |
698 |
> |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
699 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
700 |
> |
} |
701 |
> |
if (local_index != -1) { |
702 |
> |
|
703 |
> |
atomTypeString = atoms[local_index]->getType(); |
704 |
|
|
705 |
+ |
atoms[local_index]->getPos(pos); |
706 |
+ |
atoms[local_index]->getVel(vel); |
707 |
+ |
|
708 |
+ |
atomTransData[0] = pos[0]; |
709 |
+ |
atomTransData[1] = pos[1]; |
710 |
+ |
atomTransData[2] = pos[2]; |
711 |
+ |
|
712 |
+ |
atomTransData[3] = vel[0]; |
713 |
+ |
atomTransData[4] = vel[1]; |
714 |
+ |
atomTransData[5] = vel[2]; |
715 |
+ |
|
716 |
+ |
isDirectional = 0; |
717 |
+ |
|
718 |
+ |
if( atoms[local_index]->isDirectional() ){ |
719 |
+ |
|
720 |
+ |
isDirectional = 1; |
721 |
+ |
|
722 |
+ |
dAtom = (DirectionalAtom *)atoms[local_index]; |
723 |
+ |
dAtom->getQ( q ); |
724 |
+ |
|
725 |
+ |
atomOrientData[0] = q[0]; |
726 |
+ |
atomOrientData[1] = q[1]; |
727 |
+ |
atomOrientData[2] = q[2]; |
728 |
+ |
atomOrientData[3] = q[3]; |
729 |
+ |
|
730 |
+ |
atomOrientData[4] = dAtom->getJx(); |
731 |
+ |
atomOrientData[5] = dAtom->getJy(); |
732 |
+ |
atomOrientData[6] = dAtom->getJz(); |
733 |
+ |
} |
734 |
+ |
|
735 |
+ |
} else { |
736 |
+ |
sprintf(painCave.errMsg, |
737 |
+ |
"Atom %d not found on processor %d\n", |
738 |
+ |
i, worldRank ); |
739 |
+ |
haveError= 1; |
740 |
+ |
simError(); |
741 |
+ |
} |
742 |
+ |
|
743 |
+ |
// I've survived this far, so send off the data! |
744 |
+ |
|
745 |
+ |
atomTypeTag = 4*i; |
746 |
+ |
atomIsDirectionalTag = 4*i + 1; |
747 |
+ |
atomTransDataTag = 4*i + 2; |
748 |
+ |
atomOrientDataTag = 4*i + 3; |
749 |
+ |
|
750 |
+ |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
751 |
+ |
|
752 |
+ |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
753 |
+ |
atomTypeTag, MPI_COMM_WORLD); |
754 |
+ |
|
755 |
+ |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
756 |
+ |
atomIsDirectionalTag, MPI_COMM_WORLD); |
757 |
+ |
|
758 |
+ |
MPI_Send(atomTransData, 6, MPI_DOUBLE, 0, |
759 |
+ |
atomTransDataTag, MPI_COMM_WORLD); |
760 |
+ |
|
761 |
+ |
if (isDirectional) { |
762 |
+ |
|
763 |
+ |
MPI_Send(atomOrientData, 7, MPI_DOUBLE, 0, |
764 |
+ |
atomOrientDataTag, MPI_COMM_WORLD); |
765 |
+ |
|
766 |
+ |
} |
767 |
+ |
|
768 |
+ |
} |
769 |
+ |
} |
770 |
+ |
|
771 |
+ |
sprintf( checkPointMsg, |
772 |
+ |
"Sucessfully wrote final file.\n"); |
773 |
+ |
MPIcheckPoint(); |
774 |
|
|
775 |
+ |
} |
776 |
+ |
|
777 |
+ |
painCave.isEventLoop = 0; |
778 |
+ |
|
779 |
+ |
if( worldRank == 0 ) finalOut.close(); |
780 |
|
#endif // is_mpi |
781 |
|
} |
782 |
+ |
|
783 |
+ |
|
784 |
+ |
|
785 |
+ |
#ifdef IS_MPI |
786 |
+ |
|
787 |
+ |
// a couple of functions to let us escape the write loop |
788 |
+ |
|
789 |
+ |
void dWrite::DieDieDie( void ){ |
790 |
+ |
|
791 |
+ |
MPI_Finalize(); |
792 |
+ |
exit (0); |
793 |
+ |
} |
794 |
+ |
|
795 |
+ |
#endif //is_mpi |