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#ifdef IS_MPI |
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#include <mpi.h> |
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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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#define TAKE_THIS_TAG 1 |
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#endif //is_mpi |
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|
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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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char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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|
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int i; |
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int i, j, which_node, done, game_over, which_atom, local_index; |
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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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|
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#else // is_mpi |
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|
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int masterIndex; |
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int nodeAtomsStart; |
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int nodeAtomsEnd; |
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int mpiErr; |
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int sendError; |
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int procIndex; |
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|
133 |
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MPI_Status istatus[MPI_STATUS_SIZE]; |
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|
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|
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MPI::Status istatus; |
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int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
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|
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// write out header and node 0's coordinates |
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|
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|
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if( worldRank == 0 ){ |
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outFile << mpiSim->getTotAtoms() << "\n"; |
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|
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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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masterIndex = 0; |
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for( i=0; i<nAtoms; i++ ){ |
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outFile.flush(); |
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for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
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// Get the Node number which has this atom; |
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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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strcpy( writeLine, tempBuffer ); |
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which_node = AtomToProcMap[i]; |
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|
141 |
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if (which_node == mpiSim->getMyNode()) { |
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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(), |
149 |
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atoms[i]->get_vy(), |
150 |
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atoms[i]->get_vz()); |
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strcpy( writeLine, tempBuffer ); |
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|
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if( atoms[i]->isDirectional() ){ |
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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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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getQ( q ); |
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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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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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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()); |
167 |
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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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|
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std::cerr << "node 0: sending node " << which_node << " request for atom " << i << "\n"; |
175 |
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MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG); |
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std::cerr << "node 0: sent!\n"; |
177 |
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MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
178 |
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TAKE_THIS_TAG, istatus); |
179 |
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std::cerr << "node 0: got this line: " << writeLine; |
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} |
181 |
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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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|
181 |
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|
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outFile << writeLine; |
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masterIndex++; |
183 |
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outFile.flush(); |
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} |
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outFile.flush(); |
183 |
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} |
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|
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sprintf( checkPointMsg, |
186 |
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"Sucessfully wrote node 0's dump configuration.\n"); |
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MPIcheckPoint(); |
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|
186 |
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for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
187 |
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procIndex++){ |
188 |
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|
189 |
< |
if( worldRank == 0 ){ |
193 |
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|
194 |
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mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
195 |
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TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
196 |
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|
197 |
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mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
198 |
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TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
199 |
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|
200 |
< |
// Make sure where node 0 is writing to, matches where the |
201 |
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// receiving node expects it to be. |
202 |
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|
203 |
< |
if (masterIndex != nodeAtomsStart){ |
204 |
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sendError = 1; |
205 |
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mpiErr = MPI_Send(&sendError,1,MPI_INT,procIndex,TAKE_THIS_TAG, |
206 |
< |
MPI_COMM_WORLD); |
207 |
< |
sprintf(painCave.errMsg, |
208 |
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"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 |
< |
} |
186 |
> |
// kill everyone off: |
187 |
> |
game_over = -1; |
188 |
> |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
189 |
> |
MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG); |
190 |
|
} |
191 |
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|
192 |
< |
else if( worldRank == procIndex ){ |
193 |
< |
|
194 |
< |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
195 |
< |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
196 |
< |
|
197 |
< |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
198 |
< |
MPI_COMM_WORLD); |
199 |
< |
mpiErr = MPI_Send(&nodeAtomsEnd,1,MPI_INT,0,TAKE_THIS_TAG, |
200 |
< |
MPI_COMM_WORLD); |
201 |
< |
|
202 |
< |
sendError = -1; |
203 |
< |
mpiErr = MPI_Recv(&sendError,1,MPI_INT,0,TAKE_THIS_TAG, |
204 |
< |
MPI_COMM_WORLD, istatus); |
205 |
< |
|
206 |
< |
if (sendError) MPIcheckPoint(); |
207 |
< |
|
208 |
< |
// send current node's configuration line by line. |
209 |
< |
|
210 |
< |
for( i=0; i<nAtoms; i++ ){ |
211 |
< |
|
212 |
< |
sprintf( tempBuffer, |
213 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
214 |
< |
atoms[i]->getType(), |
215 |
< |
atoms[i]->getX(), |
216 |
< |
atoms[i]->getY(), |
217 |
< |
atoms[i]->getZ(), |
218 |
< |
atoms[i]->get_vx(), |
219 |
< |
atoms[i]->get_vy(), |
259 |
< |
atoms[i]->get_vz()); // check here. |
260 |
< |
strcpy( writeLine, tempBuffer ); |
192 |
> |
} else { |
193 |
> |
|
194 |
> |
done = 0; |
195 |
> |
while (!done) { |
196 |
> |
std::cerr << "node: " << mpiSim->getMyNode() << " Waiting for receive \n"; |
197 |
> |
MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, |
198 |
> |
TAKE_THIS_TAG, istatus); |
199 |
> |
std::cerr << "node: " << mpiSim->getMyNode() << " got request for atom " << which_atom << "\n"; |
200 |
> |
if (which_atom == -1) { |
201 |
> |
done=1; |
202 |
> |
continue; |
203 |
> |
} else { |
204 |
> |
local_index=-1; |
205 |
> |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
206 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
207 |
> |
} |
208 |
> |
if (local_index != -1) { |
209 |
> |
//format the line |
210 |
> |
sprintf( tempBuffer, |
211 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
212 |
> |
atoms[local_index]->getType(), |
213 |
> |
atoms[local_index]->getX(), |
214 |
> |
atoms[local_index]->getY(), |
215 |
> |
atoms[local_index]->getZ(), |
216 |
> |
atoms[local_index]->get_vx(), |
217 |
> |
atoms[local_index]->get_vy(), |
218 |
> |
atoms[local_index]->get_vz()); // check here. |
219 |
> |
strcpy( writeLine, tempBuffer ); |
220 |
|
|
221 |
< |
if( atoms[i]->isDirectional() ){ |
222 |
< |
|
223 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
224 |
< |
dAtom->getQ( q ); |
225 |
< |
|
226 |
< |
sprintf( tempBuffer, |
227 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
228 |
< |
q[0], |
229 |
< |
q[1], |
230 |
< |
q[2], |
231 |
< |
q[3], |
232 |
< |
dAtom->getJx(), |
233 |
< |
dAtom->getJy(), |
234 |
< |
dAtom->getJz()); |
235 |
< |
strcat( writeLine, tempBuffer ); |
236 |
< |
} |
237 |
< |
else |
238 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
239 |
< |
|
240 |
< |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
241 |
< |
MPI_COMM_WORLD); |
221 |
> |
if( atoms[local_index]->isDirectional() ){ |
222 |
> |
|
223 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
224 |
> |
dAtom->getQ( q ); |
225 |
> |
|
226 |
> |
sprintf( tempBuffer, |
227 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
228 |
> |
q[0], |
229 |
> |
q[1], |
230 |
> |
q[2], |
231 |
> |
q[3], |
232 |
> |
dAtom->getJx(), |
233 |
> |
dAtom->getJy(), |
234 |
> |
dAtom->getJz()); |
235 |
> |
strcat( writeLine, tempBuffer ); |
236 |
> |
} |
237 |
> |
else |
238 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
239 |
> |
std::cerr << "node: " << mpiSim->getMyNode() << " sending this line" << writeLine; |
240 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
241 |
> |
TAKE_THIS_TAG); |
242 |
> |
} else { |
243 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
244 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
245 |
> |
TAKE_THIS_TAG); |
246 |
> |
} |
247 |
|
} |
248 |
|
} |
249 |
< |
|
250 |
< |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
251 |
< |
procIndex); |
252 |
< |
MPIcheckPoint(); |
253 |
< |
} |
290 |
< |
|
249 |
> |
} |
250 |
> |
outFile.flush(); |
251 |
> |
sprintf( checkPointMsg, |
252 |
> |
"Sucessfully took a dump.\n"); |
253 |
> |
MPIcheckPoint(); |
254 |
|
#endif // is_mpi |
255 |
|
} |
256 |
|
|
294 |
– |
|
295 |
– |
|
257 |
|
void DumpWriter::writeFinal(){ |
258 |
|
|
259 |
+ |
char finalName[500]; |
260 |
+ |
ofstream finalOut; |
261 |
|
|
262 |
|
const int BUFFERSIZE = 2000; |
263 |
< |
char tempBuffer[500]; |
264 |
< |
char writeLine[BUFFERSIZE]; |
302 |
< |
|
303 |
< |
char finalName[500]; |
263 |
> |
char tempBuffer[BUFFERSIZE]; |
264 |
> |
char writeLine[BUFFERSIZE]; |
265 |
|
|
305 |
– |
int i; |
266 |
|
double q[4]; |
267 |
|
DirectionalAtom* dAtom; |
268 |
|
int nAtoms = entry_plug->n_atoms; |
269 |
|
Atom** atoms = entry_plug->atoms; |
270 |
+ |
int i, j, which_node, done, game_over, which_atom, local_index; |
271 |
|
|
311 |
– |
ofstream finalOut; |
272 |
|
|
273 |
|
#ifdef IS_MPI |
274 |
|
if(worldRank == 0 ){ |
295 |
|
|
296 |
|
#endif //is_mpi |
297 |
|
|
298 |
< |
|
339 |
< |
|
298 |
> |
|
299 |
|
#ifndef IS_MPI |
300 |
|
|
301 |
|
finalOut << nAtoms << "\n"; |
303 |
|
finalOut << entry_plug->box_x << "\t" |
304 |
|
<< entry_plug->box_y << "\t" |
305 |
|
<< entry_plug->box_z << "\n"; |
306 |
< |
|
306 |
> |
|
307 |
|
for( i=0; i<nAtoms; i++ ){ |
308 |
|
|
309 |
|
sprintf( tempBuffer, |
339 |
|
finalOut << writeLine; |
340 |
|
} |
341 |
|
finalOut.flush(); |
342 |
+ |
finalOut.close(); |
343 |
|
|
344 |
|
#else // is_mpi |
345 |
+ |
|
346 |
+ |
MPI::Status istatus; |
347 |
+ |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
348 |
|
|
386 |
– |
int masterIndex; |
387 |
– |
int nodeAtomsStart; |
388 |
– |
int nodeAtomsEnd; |
389 |
– |
int mpiErr; |
390 |
– |
int sendError; |
391 |
– |
int procIndex; |
392 |
– |
|
393 |
– |
MPI_Status istatus[MPI_STATUS_SIZE]; |
394 |
– |
|
395 |
– |
|
349 |
|
// write out header and node 0's coordinates |
350 |
< |
|
350 |
> |
|
351 |
|
if( worldRank == 0 ){ |
352 |
|
finalOut << mpiSim->getTotAtoms() << "\n"; |
353 |
< |
|
353 |
> |
|
354 |
|
finalOut << entry_plug->box_x << "\t" |
355 |
< |
<< entry_plug->box_y << "\t" |
356 |
< |
<< entry_plug->box_z << "\n"; |
355 |
> |
<< entry_plug->box_y << "\t" |
356 |
> |
<< entry_plug->box_z << "\n"; |
357 |
|
|
358 |
< |
masterIndex = 0; |
359 |
< |
|
407 |
< |
for( i=0; i<nAtoms; i++ ){ |
358 |
> |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
359 |
> |
// Get the Node number which has this molecule: |
360 |
|
|
361 |
< |
sprintf( tempBuffer, |
362 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
363 |
< |
atoms[i]->getType(), |
364 |
< |
atoms[i]->getX(), |
365 |
< |
atoms[i]->getY(), |
366 |
< |
atoms[i]->getZ(), |
367 |
< |
atoms[i]->get_vx(), |
368 |
< |
atoms[i]->get_vy(), |
369 |
< |
atoms[i]->get_vz()); |
370 |
< |
strcpy( writeLine, tempBuffer ); |
361 |
> |
which_node = AtomToProcMap[i]; |
362 |
> |
|
363 |
> |
if (which_node == mpiSim->getMyNode()) { |
364 |
> |
|
365 |
> |
sprintf( tempBuffer, |
366 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
367 |
> |
atoms[i]->getType(), |
368 |
> |
atoms[i]->getX(), |
369 |
> |
atoms[i]->getY(), |
370 |
> |
atoms[i]->getZ(), |
371 |
> |
atoms[i]->get_vx(), |
372 |
> |
atoms[i]->get_vy(), |
373 |
> |
atoms[i]->get_vz()); |
374 |
> |
strcpy( writeLine, tempBuffer ); |
375 |
|
|
376 |
< |
if( atoms[i]->isDirectional() ){ |
376 |
> |
if( atoms[i]->isDirectional() ){ |
377 |
|
|
378 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
379 |
< |
dAtom->getQ( q ); |
378 |
> |
dAtom = (DirectionalAtom *)atoms[i]; |
379 |
> |
dAtom->getQ( q ); |
380 |
|
|
381 |
< |
sprintf( tempBuffer, |
382 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
383 |
< |
q[0], |
384 |
< |
q[1], |
385 |
< |
q[2], |
386 |
< |
q[3], |
387 |
< |
dAtom->getJx(), |
388 |
< |
dAtom->getJy(), |
389 |
< |
dAtom->getJz()); |
390 |
< |
strcat( writeLine, tempBuffer ); |
381 |
> |
sprintf( tempBuffer, |
382 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
383 |
> |
q[0], |
384 |
> |
q[1], |
385 |
> |
q[2], |
386 |
> |
q[3], |
387 |
> |
dAtom->getJx(), |
388 |
> |
dAtom->getJy(), |
389 |
> |
dAtom->getJz()); |
390 |
> |
strcat( writeLine, tempBuffer ); |
391 |
> |
} |
392 |
> |
else |
393 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
394 |
> |
|
395 |
> |
} else { |
396 |
> |
|
397 |
> |
MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG); |
398 |
> |
MPI::COMM_WORLD.Recv(writeLine, BUFFERSIZE, MPI_CHAR, which_node, |
399 |
> |
TAKE_THIS_TAG, istatus); |
400 |
|
} |
401 |
< |
else |
437 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
438 |
< |
|
401 |
> |
|
402 |
|
finalOut << writeLine; |
440 |
– |
masterIndex++; |
403 |
|
} |
442 |
– |
finalOut.flush(); |
443 |
– |
} |
404 |
|
|
405 |
< |
for (procIndex = 1; procIndex < mpiSim->getNumberProcessors(); |
406 |
< |
procIndex++){ |
407 |
< |
|
408 |
< |
if( worldRank == 0 ){ |
449 |
< |
|
450 |
< |
mpiErr = MPI_Recv(&nodeAtomsStart,1,MPI_INT,procIndex, |
451 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus); |
452 |
< |
|
453 |
< |
mpiErr = MPI_Recv(&nodeAtomsEnd,1,MPI_INT,procIndex, |
454 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD, istatus); |
455 |
< |
|
456 |
< |
// Make sure where node 0 is writing to, matches where the |
457 |
< |
// receiving node expects it to be. |
458 |
< |
|
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); |
474 |
< |
|
475 |
< |
// recieve the nodes writeLines |
476 |
< |
|
477 |
< |
for ( i = nodeAtomsStart; i <= nodeAtomsEnd; i++){ |
478 |
< |
|
479 |
< |
mpiErr = MPI_Recv(writeLine,BUFFERSIZE,MPI_CHAR,procIndex, |
480 |
< |
TAKE_THIS_TAG,MPI_COMM_WORLD,istatus ); |
481 |
< |
|
482 |
< |
finalOut << writeLine; |
483 |
< |
masterIndex++; |
484 |
< |
} |
485 |
< |
|
486 |
< |
finalOut.flush(); |
405 |
> |
// kill everyone off: |
406 |
> |
game_over = -1; |
407 |
> |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
408 |
> |
MPI::COMM_WORLD.Send(&game_over, 1, MPI_INT, j, TAKE_THIS_TAG); |
409 |
|
} |
410 |
|
|
411 |
< |
else if( worldRank == procIndex ){ |
411 |
> |
} else { |
412 |
> |
|
413 |
> |
done = 0; |
414 |
> |
while (!done) { |
415 |
> |
MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, |
416 |
> |
TAKE_THIS_TAG, istatus); |
417 |
|
|
418 |
< |
nodeAtomsStart = mpiSim->getMyAtomStart(); |
419 |
< |
nodeAtomsEnd = mpiSim->getMyAtomEnd(); |
420 |
< |
|
421 |
< |
mpiErr = MPI_Send(&nodeAtomsStart,1,MPI_INT,0,TAKE_THIS_TAG, |
495 |
< |
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(); |
418 |
> |
if (which_atom == -1) { |
419 |
> |
done=1; |
420 |
> |
continue; |
421 |
> |
} else { |
422 |
|
|
423 |
< |
// send current node's configuration line by line. |
423 |
> |
local_index=-1; |
424 |
> |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
425 |
> |
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
426 |
> |
} |
427 |
> |
if (local_index != -1) { |
428 |
|
|
429 |
< |
for( i=0; i<nAtoms; i++ ){ |
429 |
> |
//format the line |
430 |
> |
sprintf( tempBuffer, |
431 |
> |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
432 |
> |
atoms[local_index]->getType(), |
433 |
> |
atoms[local_index]->getX(), |
434 |
> |
atoms[local_index]->getY(), |
435 |
> |
atoms[local_index]->getZ(), |
436 |
> |
atoms[local_index]->get_vx(), |
437 |
> |
atoms[local_index]->get_vy(), |
438 |
> |
atoms[local_index]->get_vz()); // check here. |
439 |
> |
strcpy( writeLine, tempBuffer ); |
440 |
|
|
441 |
< |
sprintf( tempBuffer, |
442 |
< |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
443 |
< |
atoms[i]->getType(), |
444 |
< |
atoms[i]->getX(), |
511 |
< |
atoms[i]->getY(), |
512 |
< |
atoms[i]->getZ(), |
513 |
< |
atoms[i]->get_vx(), |
514 |
< |
atoms[i]->get_vy(), |
515 |
< |
atoms[i]->get_vz()); |
516 |
< |
strcpy( writeLine, tempBuffer ); |
517 |
< |
|
518 |
< |
if( atoms[i]->isDirectional() ){ |
441 |
> |
if( atoms[local_index]->isDirectional() ){ |
442 |
> |
|
443 |
> |
dAtom = (DirectionalAtom *)atoms[local_index]; |
444 |
> |
dAtom->getQ( q ); |
445 |
|
|
446 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
447 |
< |
dAtom->getQ( q ); |
448 |
< |
|
449 |
< |
sprintf( tempBuffer, |
450 |
< |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
451 |
< |
q[0], |
452 |
< |
q[1], |
453 |
< |
q[2], |
454 |
< |
q[3], |
455 |
< |
dAtom->getJx(), |
456 |
< |
dAtom->getJy(), |
457 |
< |
dAtom->getJz()); |
458 |
< |
strcat( writeLine, tempBuffer ); |
459 |
< |
} |
460 |
< |
else |
461 |
< |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
462 |
< |
|
463 |
< |
mpiErr = MPI_Send(writeLine,BUFFERSIZE,MPI_CHAR,0,TAKE_THIS_TAG, |
464 |
< |
MPI_COMM_WORLD); |
446 |
> |
sprintf( tempBuffer, |
447 |
> |
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
448 |
> |
q[0], |
449 |
> |
q[1], |
450 |
> |
q[2], |
451 |
> |
q[3], |
452 |
> |
dAtom->getJx(), |
453 |
> |
dAtom->getJy(), |
454 |
> |
dAtom->getJz()); |
455 |
> |
strcat( writeLine, tempBuffer ); |
456 |
> |
} |
457 |
> |
else |
458 |
> |
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
459 |
> |
|
460 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
461 |
> |
TAKE_THIS_TAG); |
462 |
> |
} else { |
463 |
> |
strcpy( writeLine, "ATOM NOT FOUND ON THIS PROCESSOR"); |
464 |
> |
MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, |
465 |
> |
TAKE_THIS_TAG); |
466 |
> |
} |
467 |
|
} |
468 |
|
} |
541 |
– |
|
542 |
– |
sprintf(checkPointMsg,"Node %d sent dump configuration.", |
543 |
– |
procIndex); |
544 |
– |
MPIcheckPoint(); |
469 |
|
} |
470 |
+ |
finalOut.flush(); |
471 |
+ |
sprintf( checkPointMsg, |
472 |
+ |
"Sucessfully took a dump.\n"); |
473 |
+ |
MPIcheckPoint(); |
474 |
|
|
475 |
< |
if( worldRank == 0 ) finalOut.close(); |
548 |
< |
|
549 |
< |
|
475 |
> |
if( worldRank == 0 ) finalOut.close(); |
476 |
|
#endif // is_mpi |
477 |
|
} |