1 |
mmeineke |
723 |
#define _FILE_OFFSET_BITS 64 |
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gezelter |
829 |
#include <string.h> |
4 |
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" |
10 |
mmeineke |
440 |
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namespace dWrite{ |
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gezelter |
907 |
void DieDieDie( void ); |
13 |
mmeineke |
440 |
} |
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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 |
26 |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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tim |
837 |
|
29 |
mmeineke |
377 |
strcpy( outName, entry_plug->sampleName ); |
30 |
tim |
837 |
|
31 |
mmeineke |
377 |
outFile.open(outName, ios::out | ios::trunc ); |
32 |
tim |
837 |
|
33 |
mmeineke |
377 |
if( !outFile ){ |
34 |
tim |
837 |
|
35 |
mmeineke |
377 |
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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} |
41 |
mmeineke |
469 |
|
42 |
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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tim |
837 |
|
68 |
mmeineke |
377 |
const int BUFFERSIZE = 2000; |
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gezelter |
912 |
const int MINIBUFFERSIZE = 100; |
70 |
gezelter |
907 |
|
71 |
mmeineke |
377 |
char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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mmeineke |
787 |
int i; |
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gezelter |
916 |
|
76 |
mmeineke |
787 |
#ifdef IS_MPI |
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gezelter |
916 |
|
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int *potatoes; |
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int myPotato; |
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int nProc; |
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mmeineke |
787 |
int j, which_node, done, which_atom, local_index; |
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gezelter |
916 |
double atomData6[6]; |
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double atomData13[13]; |
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gezelter |
907 |
int isDirectional; |
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char* atomTypeString; |
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gezelter |
910 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
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gezelter |
916 |
|
89 |
mmeineke |
787 |
#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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tim |
837 |
|
98 |
mmeineke |
804 |
// write current frame to the eor file |
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mmeineke |
377 |
|
100 |
mmeineke |
804 |
this->writeFinal( currentTime ); |
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mmeineke |
377 |
#ifndef IS_MPI |
103 |
tim |
837 |
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mmeineke |
377 |
outFile << nAtoms << "\n"; |
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tim |
837 |
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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 |
|
115 |
mmeineke |
590 |
<< entry_plug->Hmat[0][2] << "\t" |
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<< entry_plug->Hmat[1][2] << "\t" |
117 |
tim |
837 |
<< 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; |
121 |
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mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
123 |
tim |
837 |
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124 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
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atoms[i]->getVel(vel); |
126 |
mmeineke |
377 |
|
127 |
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sprintf( tempBuffer, |
128 |
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
129 |
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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], |
133 |
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vel[0], |
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vel[1], |
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vel[2]); |
136 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
137 |
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138 |
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if( atoms[i]->isDirectional() ){ |
139 |
tim |
837 |
|
140 |
mmeineke |
377 |
dAtom = (DirectionalAtom *)atoms[i]; |
141 |
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dAtom->getQ( q ); |
142 |
tim |
837 |
|
143 |
mmeineke |
377 |
sprintf( tempBuffer, |
144 |
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"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
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q[0], |
146 |
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q[1], |
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q[2], |
148 |
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q[3], |
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dAtom->getJx(), |
150 |
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dAtom->getJy(), |
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dAtom->getJz()); |
152 |
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strcat( writeLine, tempBuffer ); |
153 |
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} |
154 |
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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" ); |
156 |
tim |
837 |
|
157 |
mmeineke |
377 |
outFile << writeLine; |
158 |
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} |
159 |
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outFile.flush(); |
160 |
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161 |
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#else // is_mpi |
162 |
gezelter |
416 |
|
163 |
chuckv |
913 |
/* code to find maximum tag value */ |
164 |
tim |
919 |
|
165 |
tim |
920 |
int *tagub, flag, MAXTAG; |
166 |
chuckv |
913 |
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
167 |
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if (flag) { |
168 |
tim |
920 |
MAXTAG = *tagub; |
169 |
chuckv |
913 |
} else { |
170 |
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MAXTAG = 32767; |
171 |
gezelter |
916 |
} |
172 |
mmeineke |
440 |
|
173 |
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int haveError; |
174 |
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175 |
mmeineke |
447 |
MPI_Status istatus; |
176 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
177 |
tim |
837 |
|
178 |
mmeineke |
377 |
// write out header and node 0's coordinates |
179 |
tim |
837 |
|
180 |
mmeineke |
377 |
if( worldRank == 0 ){ |
181 |
gezelter |
916 |
|
182 |
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// Node 0 needs a list of the magic potatoes for each processor; |
183 |
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184 |
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nProc = mpiSim->getNumberProcessors(); |
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potatoes = new int[nProc]; |
186 |
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187 |
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for (i = 0; i < nProc; i++) |
188 |
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potatoes[i] = 0; |
189 |
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190 |
mmeineke |
377 |
outFile << mpiSim->getTotAtoms() << "\n"; |
191 |
tim |
837 |
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192 |
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outFile << currentTime << ";\t" |
193 |
gezelter |
591 |
<< entry_plug->Hmat[0][0] << "\t" |
194 |
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<< entry_plug->Hmat[1][0] << "\t" |
195 |
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<< entry_plug->Hmat[2][0] << ";\t" |
196 |
tim |
837 |
|
197 |
gezelter |
591 |
<< entry_plug->Hmat[0][1] << "\t" |
198 |
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<< entry_plug->Hmat[1][1] << "\t" |
199 |
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<< entry_plug->Hmat[2][1] << ";\t" |
200 |
tim |
837 |
|
201 |
gezelter |
591 |
<< entry_plug->Hmat[0][2] << "\t" |
202 |
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<< entry_plug->Hmat[1][2] << "\t" |
203 |
tim |
837 |
<< entry_plug->Hmat[2][2] << ";"; |
204 |
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205 |
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outFile << entry_plug->the_integrator->getAdditionalParameters(); |
206 |
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outFile << endl; |
207 |
chuckv |
434 |
outFile.flush(); |
208 |
chuckv |
913 |
|
209 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
210 |
chuckv |
913 |
|
211 |
gezelter |
417 |
// Get the Node number which has this atom; |
212 |
chuckv |
913 |
|
213 |
tim |
837 |
which_node = AtomToProcMap[i]; |
214 |
chuckv |
913 |
|
215 |
gezelter |
907 |
if (which_node != 0) { |
216 |
gezelter |
916 |
|
217 |
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if (potatoes[which_node] + 3 >= MAXTAG) { |
218 |
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// The potato was going to exceed the maximum value, |
219 |
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// so wrap this processor potato back to 0: |
220 |
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221 |
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potatoes[which_node] = 0; |
222 |
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MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
223 |
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224 |
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} |
225 |
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226 |
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myPotato = potatoes[which_node]; |
227 |
gezelter |
907 |
|
228 |
gezelter |
910 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
229 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
230 |
gezelter |
907 |
|
231 |
tim |
920 |
//strncpy(atomTypeString, MPIatomTypeString, MINIBUFFERSIZE); |
232 |
gezelter |
912 |
|
233 |
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// Null terminate the atomTypeString just in case: |
234 |
gezelter |
910 |
|
235 |
tim |
920 |
//atomTypeString[strlen(atomTypeString) - 1] = '\0'; |
236 |
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atomTypeString = MPIatomTypeString; |
237 |
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238 |
gezelter |
916 |
myPotato++; |
239 |
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240 |
gezelter |
907 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
241 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
242 |
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243 |
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myPotato++; |
244 |
gezelter |
907 |
|
245 |
gezelter |
916 |
if (isDirectional) { |
246 |
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MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
247 |
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myPotato, MPI_COMM_WORLD, &istatus); |
248 |
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} else { |
249 |
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MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
250 |
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myPotato, MPI_COMM_WORLD, &istatus); |
251 |
gezelter |
907 |
} |
252 |
gezelter |
916 |
|
253 |
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myPotato++; |
254 |
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potatoes[which_node] = myPotato; |
255 |
gezelter |
907 |
|
256 |
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} else { |
257 |
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|
258 |
mmeineke |
440 |
haveError = 0; |
259 |
chuckv |
436 |
which_atom = i; |
260 |
tim |
837 |
local_index=-1; |
261 |
gezelter |
916 |
|
262 |
chuckv |
436 |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
263 |
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if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
264 |
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} |
265 |
gezelter |
916 |
|
266 |
chuckv |
436 |
if (local_index != -1) { |
267 |
gezelter |
916 |
|
268 |
gezelter |
907 |
atomTypeString = atoms[local_index]->getType(); |
269 |
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|
270 |
mmeineke |
670 |
atoms[local_index]->getPos(pos); |
271 |
gezelter |
916 |
atoms[local_index]->getVel(vel); |
272 |
mmeineke |
670 |
|
273 |
gezelter |
916 |
atomData6[0] = pos[0]; |
274 |
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atomData6[1] = pos[1]; |
275 |
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atomData6[2] = pos[2]; |
276 |
tim |
837 |
|
277 |
gezelter |
916 |
atomData6[3] = vel[0]; |
278 |
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atomData6[4] = vel[1]; |
279 |
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atomData6[5] = vel[2]; |
280 |
gezelter |
907 |
|
281 |
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isDirectional = 0; |
282 |
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|
283 |
chuckv |
436 |
if( atoms[local_index]->isDirectional() ){ |
284 |
tim |
837 |
|
285 |
gezelter |
907 |
isDirectional = 1; |
286 |
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|
287 |
chuckv |
436 |
dAtom = (DirectionalAtom *)atoms[local_index]; |
288 |
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dAtom->getQ( q ); |
289 |
gezelter |
916 |
|
290 |
|
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for (int j = 0; j < 6 ; j++) |
291 |
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atomData13[j] = atomData6[j]; |
292 |
gezelter |
907 |
|
293 |
gezelter |
916 |
atomData13[6] = q[0]; |
294 |
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atomData13[7] = q[1]; |
295 |
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atomData13[8] = q[2]; |
296 |
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atomData13[9] = q[3]; |
297 |
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|
298 |
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atomData13[10] = dAtom->getJx(); |
299 |
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atomData13[11] = dAtom->getJy(); |
300 |
|
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atomData13[12] = dAtom->getJz(); |
301 |
gezelter |
907 |
} |
302 |
gezelter |
916 |
|
303 |
gezelter |
907 |
} else { |
304 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
305 |
|
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"Atom %d not found on processor %d\n", |
306 |
|
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i, worldRank ); |
307 |
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haveError= 1; |
308 |
|
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simError(); |
309 |
tim |
837 |
} |
310 |
gezelter |
916 |
|
311 |
gezelter |
907 |
if(haveError) DieDieDie(); |
312 |
gezelter |
916 |
|
313 |
gezelter |
907 |
// If we've survived to here, format the line: |
314 |
|
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|
315 |
gezelter |
916 |
if (!isDirectional) { |
316 |
mmeineke |
440 |
|
317 |
gezelter |
916 |
sprintf( tempBuffer, |
318 |
|
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"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
319 |
|
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atomTypeString, |
320 |
|
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atomData6[0], |
321 |
|
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atomData6[1], |
322 |
|
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atomData6[2], |
323 |
|
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atomData6[3], |
324 |
|
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atomData6[4], |
325 |
|
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atomData6[5]); |
326 |
|
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|
327 |
|
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strcpy( writeLine, tempBuffer ); |
328 |
|
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strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
329 |
tim |
837 |
|
330 |
gezelter |
916 |
} else { |
331 |
|
|
|
332 |
gezelter |
907 |
sprintf( tempBuffer, |
333 |
gezelter |
916 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
334 |
|
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atomTypeString, |
335 |
|
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atomData13[0], |
336 |
|
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atomData13[1], |
337 |
|
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atomData13[2], |
338 |
|
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atomData13[3], |
339 |
|
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atomData13[4], |
340 |
|
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atomData13[5], |
341 |
|
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atomData13[6], |
342 |
|
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atomData13[7], |
343 |
|
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atomData13[8], |
344 |
|
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atomData13[9], |
345 |
|
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atomData13[10], |
346 |
|
|
atomData13[11], |
347 |
|
|
atomData13[12]); |
348 |
|
|
|
349 |
gezelter |
907 |
strcat( writeLine, tempBuffer ); |
350 |
gezelter |
916 |
|
351 |
gezelter |
907 |
} |
352 |
gezelter |
916 |
|
353 |
gezelter |
907 |
outFile << writeLine; |
354 |
|
|
outFile.flush(); |
355 |
|
|
} |
356 |
mmeineke |
377 |
} |
357 |
|
|
|
358 |
gezelter |
907 |
outFile.flush(); |
359 |
|
|
sprintf( checkPointMsg, |
360 |
|
|
"Sucessfully took a dump.\n"); |
361 |
|
|
MPIcheckPoint(); |
362 |
tim |
919 |
delete[] potatoes; |
363 |
gezelter |
415 |
} else { |
364 |
tim |
837 |
|
365 |
gezelter |
907 |
// worldRank != 0, so I'm a remote node. |
366 |
gezelter |
916 |
|
367 |
|
|
// Set my magic potato to 0: |
368 |
|
|
|
369 |
|
|
myPotato = 0; |
370 |
gezelter |
907 |
|
371 |
|
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
372 |
|
|
|
373 |
|
|
// Am I the node which has this atom? |
374 |
|
|
|
375 |
|
|
if (AtomToProcMap[i] == worldRank) { |
376 |
tim |
837 |
|
377 |
gezelter |
916 |
if (myPotato + 3 >= MAXTAG) { |
378 |
|
|
|
379 |
|
|
// The potato was going to exceed the maximum value, |
380 |
|
|
// so wrap this processor potato back to 0 (and block until |
381 |
|
|
// node 0 says we can go: |
382 |
|
|
|
383 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
384 |
|
|
|
385 |
|
|
} |
386 |
tim |
919 |
which_atom = i; |
387 |
|
|
local_index=-1; |
388 |
gezelter |
907 |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
389 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
390 |
|
|
} |
391 |
|
|
if (local_index != -1) { |
392 |
|
|
|
393 |
|
|
atomTypeString = atoms[local_index]->getType(); |
394 |
mmeineke |
440 |
|
395 |
gezelter |
907 |
atoms[local_index]->getPos(pos); |
396 |
|
|
atoms[local_index]->getVel(vel); |
397 |
tim |
837 |
|
398 |
gezelter |
916 |
atomData6[0] = pos[0]; |
399 |
|
|
atomData6[1] = pos[1]; |
400 |
|
|
atomData6[2] = pos[2]; |
401 |
mmeineke |
440 |
|
402 |
gezelter |
916 |
atomData6[3] = vel[0]; |
403 |
|
|
atomData6[4] = vel[1]; |
404 |
|
|
atomData6[5] = vel[2]; |
405 |
gezelter |
907 |
|
406 |
|
|
isDirectional = 0; |
407 |
tim |
837 |
|
408 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
409 |
mmeineke |
670 |
|
410 |
gezelter |
907 |
isDirectional = 1; |
411 |
|
|
|
412 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
413 |
|
|
dAtom->getQ( q ); |
414 |
|
|
|
415 |
gezelter |
916 |
for (int j = 0; j < 6 ; j++) |
416 |
|
|
atomData13[j] = atomData6[j]; |
417 |
|
|
|
418 |
|
|
atomData13[6] = q[0]; |
419 |
|
|
atomData13[7] = q[1]; |
420 |
|
|
atomData13[8] = q[2]; |
421 |
|
|
atomData13[9] = q[3]; |
422 |
mmeineke |
670 |
|
423 |
gezelter |
916 |
atomData13[10] = dAtom->getJx(); |
424 |
|
|
atomData13[11] = dAtom->getJy(); |
425 |
|
|
atomData13[12] = dAtom->getJz(); |
426 |
gezelter |
907 |
} |
427 |
tim |
837 |
|
428 |
gezelter |
907 |
} else { |
429 |
|
|
sprintf(painCave.errMsg, |
430 |
|
|
"Atom %d not found on processor %d\n", |
431 |
|
|
i, worldRank ); |
432 |
|
|
haveError= 1; |
433 |
|
|
simError(); |
434 |
|
|
} |
435 |
tim |
837 |
|
436 |
gezelter |
910 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
437 |
|
|
|
438 |
gezelter |
912 |
// null terminate the string before sending (just in case): |
439 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
440 |
|
|
|
441 |
gezelter |
910 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
442 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD); |
443 |
gezelter |
907 |
|
444 |
gezelter |
916 |
myPotato++; |
445 |
|
|
|
446 |
gezelter |
907 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
447 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD); |
448 |
gezelter |
907 |
|
449 |
gezelter |
916 |
myPotato++; |
450 |
|
|
|
451 |
gezelter |
907 |
if (isDirectional) { |
452 |
|
|
|
453 |
gezelter |
916 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
454 |
|
|
myPotato, MPI_COMM_WORLD); |
455 |
gezelter |
907 |
|
456 |
gezelter |
916 |
} else { |
457 |
|
|
|
458 |
|
|
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
459 |
|
|
myPotato, MPI_COMM_WORLD); |
460 |
gezelter |
907 |
} |
461 |
gezelter |
916 |
|
462 |
|
|
myPotato++; |
463 |
mmeineke |
377 |
} |
464 |
gezelter |
907 |
} |
465 |
mmeineke |
440 |
|
466 |
gezelter |
907 |
sprintf( checkPointMsg, |
467 |
|
|
"Sucessfully took a dump.\n"); |
468 |
|
|
MPIcheckPoint(); |
469 |
|
|
|
470 |
gezelter |
916 |
} |
471 |
gezelter |
907 |
|
472 |
mmeineke |
377 |
#endif // is_mpi |
473 |
|
|
} |
474 |
|
|
|
475 |
mmeineke |
572 |
void DumpWriter::writeFinal(double finalTime){ |
476 |
gezelter |
416 |
|
477 |
mmeineke |
377 |
char finalName[500]; |
478 |
|
|
ofstream finalOut; |
479 |
gezelter |
416 |
|
480 |
|
|
const int BUFFERSIZE = 2000; |
481 |
gezelter |
912 |
const int MINIBUFFERSIZE = 100; |
482 |
gezelter |
416 |
char tempBuffer[BUFFERSIZE]; |
483 |
tim |
837 |
char writeLine[BUFFERSIZE]; |
484 |
gezelter |
416 |
|
485 |
|
|
double q[4]; |
486 |
|
|
DirectionalAtom* dAtom; |
487 |
mmeineke |
787 |
Atom** atoms = entry_plug->atoms; |
488 |
|
|
int i; |
489 |
|
|
#ifdef IS_MPI |
490 |
gezelter |
916 |
|
491 |
|
|
int *potatoes; |
492 |
|
|
int myPotato; |
493 |
|
|
|
494 |
|
|
int nProc; |
495 |
mmeineke |
787 |
int j, which_node, done, which_atom, local_index; |
496 |
gezelter |
916 |
double atomData6[6]; |
497 |
|
|
double atomData13[13]; |
498 |
gezelter |
907 |
int isDirectional; |
499 |
|
|
char* atomTypeString; |
500 |
gezelter |
910 |
char MPIatomTypeString[MINIBUFFERSIZE]; |
501 |
gezelter |
916 |
|
502 |
mmeineke |
787 |
#else //is_mpi |
503 |
gezelter |
416 |
int nAtoms = entry_plug->n_atoms; |
504 |
mmeineke |
787 |
#endif //is_mpi |
505 |
tim |
837 |
|
506 |
mmeineke |
670 |
double pos[3], vel[3]; |
507 |
tim |
837 |
|
508 |
mmeineke |
377 |
#ifdef IS_MPI |
509 |
|
|
if(worldRank == 0 ){ |
510 |
|
|
#endif // is_mpi |
511 |
tim |
837 |
|
512 |
mmeineke |
377 |
strcpy( finalName, entry_plug->finalName ); |
513 |
tim |
837 |
|
514 |
mmeineke |
377 |
finalOut.open( finalName, ios::out | ios::trunc ); |
515 |
|
|
if( !finalOut ){ |
516 |
|
|
sprintf( painCave.errMsg, |
517 |
|
|
"Could not open \"%s\" for final dump output.\n", |
518 |
|
|
finalName ); |
519 |
|
|
painCave.isFatal = 1; |
520 |
|
|
simError(); |
521 |
|
|
} |
522 |
tim |
837 |
|
523 |
mmeineke |
377 |
// finalOut.setf( ios::scientific ); |
524 |
tim |
837 |
|
525 |
mmeineke |
377 |
#ifdef IS_MPI |
526 |
|
|
} |
527 |
tim |
837 |
|
528 |
mmeineke |
377 |
sprintf(checkPointMsg,"Opened file for final configuration\n"); |
529 |
tim |
837 |
MPIcheckPoint(); |
530 |
|
|
|
531 |
mmeineke |
377 |
#endif //is_mpi |
532 |
|
|
|
533 |
tim |
837 |
|
534 |
mmeineke |
377 |
#ifndef IS_MPI |
535 |
tim |
837 |
|
536 |
mmeineke |
377 |
finalOut << nAtoms << "\n"; |
537 |
tim |
837 |
|
538 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
539 |
mmeineke |
590 |
<< entry_plug->Hmat[0][0] << "\t" |
540 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
541 |
gezelter |
591 |
<< entry_plug->Hmat[2][0] << ";\t" |
542 |
tim |
837 |
|
543 |
mmeineke |
590 |
<< entry_plug->Hmat[0][1] << "\t" |
544 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
545 |
gezelter |
591 |
<< entry_plug->Hmat[2][1] << ";\t" |
546 |
tim |
837 |
|
547 |
mmeineke |
590 |
<< entry_plug->Hmat[0][2] << "\t" |
548 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
549 |
tim |
837 |
<< entry_plug->Hmat[2][2] << ";"; |
550 |
|
|
|
551 |
|
|
//write out additional parameters, such as chi and eta |
552 |
|
|
finalOut << entry_plug->the_integrator->getAdditionalParameters(); |
553 |
|
|
finalOut << endl; |
554 |
|
|
|
555 |
mmeineke |
377 |
for( i=0; i<nAtoms; i++ ){ |
556 |
tim |
837 |
|
557 |
mmeineke |
670 |
atoms[i]->getPos(pos); |
558 |
|
|
atoms[i]->getVel(vel); |
559 |
tim |
837 |
|
560 |
mmeineke |
377 |
sprintf( tempBuffer, |
561 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
562 |
|
|
atoms[i]->getType(), |
563 |
mmeineke |
670 |
pos[0], |
564 |
|
|
pos[1], |
565 |
|
|
pos[2], |
566 |
|
|
vel[0], |
567 |
|
|
vel[1], |
568 |
|
|
vel[2]); |
569 |
mmeineke |
377 |
strcpy( writeLine, tempBuffer ); |
570 |
|
|
|
571 |
|
|
if( atoms[i]->isDirectional() ){ |
572 |
tim |
837 |
|
573 |
mmeineke |
377 |
dAtom = (DirectionalAtom *)atoms[i]; |
574 |
|
|
dAtom->getQ( q ); |
575 |
tim |
837 |
|
576 |
mmeineke |
377 |
sprintf( tempBuffer, |
577 |
|
|
"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
578 |
|
|
q[0], |
579 |
|
|
q[1], |
580 |
|
|
q[2], |
581 |
|
|
q[3], |
582 |
|
|
dAtom->getJx(), |
583 |
|
|
dAtom->getJy(), |
584 |
|
|
dAtom->getJz()); |
585 |
|
|
strcat( writeLine, tempBuffer ); |
586 |
|
|
} |
587 |
|
|
else |
588 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
589 |
tim |
837 |
|
590 |
mmeineke |
377 |
finalOut << writeLine; |
591 |
|
|
} |
592 |
|
|
finalOut.flush(); |
593 |
gezelter |
415 |
finalOut.close(); |
594 |
mmeineke |
377 |
|
595 |
|
|
#else // is_mpi |
596 |
tim |
837 |
|
597 |
gezelter |
916 |
/* code to find maximum tag value */ |
598 |
|
|
int *tagub, flag, MAXTAG; |
599 |
|
|
MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
600 |
|
|
if (flag) { |
601 |
|
|
MAXTAG = *tagub; |
602 |
|
|
} else { |
603 |
|
|
MAXTAG = 32767; |
604 |
|
|
} |
605 |
mmeineke |
440 |
|
606 |
|
|
int haveError; |
607 |
|
|
|
608 |
mmeineke |
447 |
MPI_Status istatus; |
609 |
gezelter |
416 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
610 |
|
|
|
611 |
mmeineke |
377 |
// write out header and node 0's coordinates |
612 |
tim |
837 |
|
613 |
mmeineke |
377 |
if( worldRank == 0 ){ |
614 |
gezelter |
916 |
|
615 |
|
|
// Node 0 needs a list of the magic potatoes for each processor; |
616 |
|
|
|
617 |
|
|
nProc = mpiSim->getNumberProcessors(); |
618 |
|
|
potatoes = new int[nProc]; |
619 |
|
|
|
620 |
|
|
for (i = 0; i < nProc; i++) |
621 |
|
|
potatoes[i] = 0; |
622 |
|
|
|
623 |
mmeineke |
377 |
finalOut << mpiSim->getTotAtoms() << "\n"; |
624 |
tim |
837 |
|
625 |
gezelter |
591 |
finalOut << finalTime << ";\t" |
626 |
gezelter |
907 |
<< entry_plug->Hmat[0][0] << "\t" |
627 |
|
|
<< entry_plug->Hmat[1][0] << "\t" |
628 |
|
|
<< entry_plug->Hmat[2][0] << ";\t" |
629 |
tim |
837 |
|
630 |
gezelter |
907 |
<< entry_plug->Hmat[0][1] << "\t" |
631 |
|
|
<< entry_plug->Hmat[1][1] << "\t" |
632 |
|
|
<< entry_plug->Hmat[2][1] << ";\t" |
633 |
tim |
837 |
|
634 |
gezelter |
907 |
<< entry_plug->Hmat[0][2] << "\t" |
635 |
|
|
<< entry_plug->Hmat[1][2] << "\t" |
636 |
|
|
<< entry_plug->Hmat[2][2] << ";"; |
637 |
tim |
837 |
|
638 |
|
|
finalOut << entry_plug->the_integrator->getAdditionalParameters(); |
639 |
|
|
finalOut << endl; |
640 |
gezelter |
907 |
finalOut.flush(); |
641 |
gezelter |
916 |
|
642 |
gezelter |
416 |
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
643 |
gezelter |
916 |
|
644 |
gezelter |
907 |
// Get the Node number which has this atom; |
645 |
gezelter |
916 |
|
646 |
tim |
837 |
which_node = AtomToProcMap[i]; |
647 |
gezelter |
916 |
|
648 |
|
|
if (which_node != 0) { |
649 |
tim |
837 |
|
650 |
gezelter |
916 |
if (potatoes[which_node] + 3 >= MAXTAG) { |
651 |
|
|
// The potato was going to exceed the maximum value, |
652 |
|
|
// so wrap this processor potato back to 0: |
653 |
|
|
|
654 |
|
|
potatoes[which_node] = 0; |
655 |
|
|
MPI_Send(0, 1, MPI_INT, which_node, 0, MPI_COMM_WORLD); |
656 |
|
|
|
657 |
|
|
} |
658 |
|
|
|
659 |
|
|
myPotato = potatoes[which_node]; |
660 |
gezelter |
907 |
|
661 |
gezelter |
910 |
MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, which_node, |
662 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD, &istatus); |
663 |
gezelter |
907 |
|
664 |
tim |
920 |
atomTypeString = MPIatomTypeString; |
665 |
|
|
|
666 |
gezelter |
916 |
myPotato++; |
667 |
gezelter |
907 |
|
668 |
gezelter |
916 |
MPI_Recv(&isDirectional, 1, MPI_INT, which_node, |
669 |
|
|
myPotato, MPI_COMM_WORLD, &istatus); |
670 |
|
|
|
671 |
|
|
myPotato++; |
672 |
|
|
|
673 |
|
|
if (isDirectional) { |
674 |
|
|
MPI_Recv(atomData13, 13, MPI_DOUBLE, which_node, |
675 |
|
|
myPotato, MPI_COMM_WORLD, &istatus); |
676 |
|
|
} else { |
677 |
|
|
MPI_Recv(atomData6, 6, MPI_DOUBLE, which_node, |
678 |
|
|
myPotato, MPI_COMM_WORLD, &istatus); |
679 |
gezelter |
907 |
} |
680 |
gezelter |
916 |
|
681 |
|
|
myPotato++; |
682 |
|
|
potatoes[which_node] = myPotato; |
683 |
gezelter |
907 |
|
684 |
|
|
} else { |
685 |
|
|
|
686 |
|
|
haveError = 0; |
687 |
chuckv |
437 |
which_atom = i; |
688 |
tim |
837 |
local_index=-1; |
689 |
gezelter |
916 |
|
690 |
chuckv |
437 |
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
691 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
692 |
|
|
} |
693 |
gezelter |
916 |
|
694 |
tim |
837 |
if (local_index != -1) { |
695 |
gezelter |
916 |
|
696 |
gezelter |
907 |
atomTypeString = atoms[local_index]->getType(); |
697 |
|
|
|
698 |
mmeineke |
670 |
atoms[local_index]->getPos(pos); |
699 |
gezelter |
916 |
atoms[local_index]->getVel(vel); |
700 |
tim |
837 |
|
701 |
gezelter |
916 |
atomData6[0] = pos[0]; |
702 |
|
|
atomData6[1] = pos[1]; |
703 |
|
|
atomData6[2] = pos[2]; |
704 |
tim |
837 |
|
705 |
gezelter |
916 |
atomData6[3] = vel[0]; |
706 |
|
|
atomData6[4] = vel[1]; |
707 |
|
|
atomData6[5] = vel[2]; |
708 |
gezelter |
907 |
|
709 |
|
|
isDirectional = 0; |
710 |
tim |
837 |
|
711 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
712 |
tim |
837 |
|
713 |
gezelter |
907 |
isDirectional = 1; |
714 |
|
|
|
715 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
716 |
|
|
dAtom->getQ( q ); |
717 |
gezelter |
916 |
|
718 |
|
|
for (int j = 0; j < 6 ; j++) |
719 |
|
|
atomData13[j] = atomData6[j]; |
720 |
gezelter |
907 |
|
721 |
gezelter |
916 |
atomData13[6] = q[0]; |
722 |
|
|
atomData13[7] = q[1]; |
723 |
|
|
atomData13[8] = q[2]; |
724 |
|
|
atomData13[9] = q[3]; |
725 |
|
|
|
726 |
|
|
atomData13[10] = dAtom->getJx(); |
727 |
|
|
atomData13[11] = dAtom->getJy(); |
728 |
|
|
atomData13[12] = dAtom->getJz(); |
729 |
gezelter |
907 |
} |
730 |
gezelter |
916 |
|
731 |
gezelter |
907 |
} else { |
732 |
mmeineke |
440 |
sprintf(painCave.errMsg, |
733 |
|
|
"Atom %d not found on processor %d\n", |
734 |
|
|
i, worldRank ); |
735 |
|
|
haveError= 1; |
736 |
|
|
simError(); |
737 |
tim |
837 |
} |
738 |
gezelter |
916 |
|
739 |
gezelter |
907 |
if(haveError) DieDieDie(); |
740 |
gezelter |
916 |
|
741 |
gezelter |
907 |
// If we've survived to here, format the line: |
742 |
|
|
|
743 |
gezelter |
916 |
if (!isDirectional) { |
744 |
tim |
837 |
|
745 |
gezelter |
916 |
sprintf( tempBuffer, |
746 |
|
|
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
747 |
|
|
atomTypeString, |
748 |
|
|
atomData6[0], |
749 |
|
|
atomData6[1], |
750 |
|
|
atomData6[2], |
751 |
|
|
atomData6[3], |
752 |
|
|
atomData6[4], |
753 |
|
|
atomData6[5]); |
754 |
|
|
|
755 |
|
|
strcpy( writeLine, tempBuffer ); |
756 |
|
|
strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" ); |
757 |
tim |
837 |
|
758 |
gezelter |
916 |
} else { |
759 |
|
|
|
760 |
gezelter |
907 |
sprintf( tempBuffer, |
761 |
gezelter |
916 |
"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", |
762 |
|
|
atomTypeString, |
763 |
|
|
atomData13[0], |
764 |
|
|
atomData13[1], |
765 |
|
|
atomData13[2], |
766 |
|
|
atomData13[3], |
767 |
|
|
atomData13[4], |
768 |
|
|
atomData13[5], |
769 |
|
|
atomData13[6], |
770 |
|
|
atomData13[7], |
771 |
|
|
atomData13[8], |
772 |
|
|
atomData13[9], |
773 |
|
|
atomData13[10], |
774 |
|
|
atomData13[11], |
775 |
|
|
atomData13[12]); |
776 |
|
|
|
777 |
gezelter |
907 |
strcat( writeLine, tempBuffer ); |
778 |
gezelter |
916 |
|
779 |
gezelter |
907 |
} |
780 |
gezelter |
916 |
|
781 |
gezelter |
907 |
finalOut << writeLine; |
782 |
|
|
finalOut.flush(); |
783 |
|
|
} |
784 |
mmeineke |
377 |
} |
785 |
|
|
|
786 |
gezelter |
907 |
finalOut.flush(); |
787 |
|
|
sprintf( checkPointMsg, |
788 |
|
|
"Sucessfully took a dump.\n"); |
789 |
tim |
919 |
delete[] potatoes; |
790 |
|
|
|
791 |
gezelter |
907 |
MPIcheckPoint(); |
792 |
|
|
|
793 |
gezelter |
415 |
} else { |
794 |
tim |
837 |
|
795 |
gezelter |
907 |
// worldRank != 0, so I'm a remote node. |
796 |
gezelter |
916 |
|
797 |
|
|
// Set my magic potato to 0: |
798 |
|
|
|
799 |
|
|
myPotato = 0; |
800 |
gezelter |
907 |
|
801 |
|
|
for (i = 0 ; i < mpiSim->getTotAtoms(); i++ ) { |
802 |
|
|
|
803 |
|
|
// Am I the node which has this atom? |
804 |
|
|
|
805 |
|
|
if (AtomToProcMap[i] == worldRank) { |
806 |
mmeineke |
440 |
|
807 |
gezelter |
916 |
if (myPotato + 3 >= MAXTAG) { |
808 |
|
|
|
809 |
|
|
// The potato was going to exceed the maximum value, |
810 |
|
|
// so wrap this processor potato back to 0 (and block until |
811 |
|
|
// node 0 says we can go: |
812 |
|
|
|
813 |
|
|
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, &istatus); |
814 |
|
|
|
815 |
|
|
} |
816 |
tim |
919 |
which_atom = i; |
817 |
gezelter |
907 |
local_index=-1; |
818 |
|
|
for (j=0; (j<mpiSim->getMyNlocal()) && (local_index < 0); j++) { |
819 |
|
|
if (atoms[j]->getGlobalIndex() == which_atom) local_index = j; |
820 |
|
|
} |
821 |
|
|
if (local_index != -1) { |
822 |
|
|
|
823 |
|
|
atomTypeString = atoms[local_index]->getType(); |
824 |
tim |
837 |
|
825 |
gezelter |
907 |
atoms[local_index]->getPos(pos); |
826 |
|
|
atoms[local_index]->getVel(vel); |
827 |
tim |
837 |
|
828 |
gezelter |
916 |
atomData6[0] = pos[0]; |
829 |
|
|
atomData6[1] = pos[1]; |
830 |
|
|
atomData6[2] = pos[2]; |
831 |
tim |
837 |
|
832 |
gezelter |
916 |
atomData6[3] = vel[0]; |
833 |
|
|
atomData6[4] = vel[1]; |
834 |
|
|
atomData6[5] = vel[2]; |
835 |
gezelter |
907 |
|
836 |
|
|
isDirectional = 0; |
837 |
tim |
837 |
|
838 |
gezelter |
907 |
if( atoms[local_index]->isDirectional() ){ |
839 |
mmeineke |
377 |
|
840 |
gezelter |
907 |
isDirectional = 1; |
841 |
|
|
|
842 |
|
|
dAtom = (DirectionalAtom *)atoms[local_index]; |
843 |
|
|
dAtom->getQ( q ); |
844 |
|
|
|
845 |
gezelter |
916 |
for (int j = 0; j < 6 ; j++) |
846 |
|
|
atomData13[j] = atomData6[j]; |
847 |
|
|
|
848 |
|
|
atomData13[6] = q[0]; |
849 |
|
|
atomData13[7] = q[1]; |
850 |
|
|
atomData13[8] = q[2]; |
851 |
|
|
atomData13[9] = q[3]; |
852 |
mmeineke |
670 |
|
853 |
gezelter |
916 |
atomData13[10] = dAtom->getJx(); |
854 |
|
|
atomData13[11] = dAtom->getJy(); |
855 |
|
|
atomData13[12] = dAtom->getJz(); |
856 |
gezelter |
907 |
} |
857 |
tim |
837 |
|
858 |
gezelter |
907 |
} else { |
859 |
|
|
sprintf(painCave.errMsg, |
860 |
|
|
"Atom %d not found on processor %d\n", |
861 |
|
|
i, worldRank ); |
862 |
|
|
haveError= 1; |
863 |
|
|
simError(); |
864 |
|
|
} |
865 |
tim |
837 |
|
866 |
gezelter |
916 |
strncpy(MPIatomTypeString, atomTypeString, MINIBUFFERSIZE); |
867 |
tim |
837 |
|
868 |
gezelter |
916 |
// null terminate the string before sending (just in case): |
869 |
|
|
MPIatomTypeString[MINIBUFFERSIZE-1] = '\0'; |
870 |
tim |
837 |
|
871 |
gezelter |
910 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
872 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD); |
873 |
gezelter |
907 |
|
874 |
gezelter |
916 |
myPotato++; |
875 |
|
|
|
876 |
gezelter |
907 |
MPI_Send(&isDirectional, 1, MPI_INT, 0, |
877 |
gezelter |
916 |
myPotato, MPI_COMM_WORLD); |
878 |
gezelter |
907 |
|
879 |
gezelter |
916 |
myPotato++; |
880 |
|
|
|
881 |
gezelter |
907 |
if (isDirectional) { |
882 |
|
|
|
883 |
gezelter |
916 |
MPI_Send(atomData13, 13, MPI_DOUBLE, 0, |
884 |
|
|
myPotato, MPI_COMM_WORLD); |
885 |
gezelter |
907 |
|
886 |
gezelter |
916 |
} else { |
887 |
|
|
|
888 |
|
|
MPI_Send(atomData6, 6, MPI_DOUBLE, 0, |
889 |
|
|
myPotato, MPI_COMM_WORLD); |
890 |
gezelter |
907 |
} |
891 |
gezelter |
916 |
|
892 |
|
|
myPotato++; |
893 |
mmeineke |
377 |
} |
894 |
gezelter |
907 |
} |
895 |
mmeineke |
440 |
|
896 |
gezelter |
907 |
sprintf( checkPointMsg, |
897 |
gezelter |
916 |
"Sucessfully took a dump.\n"); |
898 |
gezelter |
907 |
MPIcheckPoint(); |
899 |
|
|
|
900 |
gezelter |
916 |
} |
901 |
gezelter |
907 |
|
902 |
tim |
837 |
if( worldRank == 0 ) finalOut.close(); |
903 |
mmeineke |
377 |
#endif // is_mpi |
904 |
|
|
} |
905 |
mmeineke |
440 |
|
906 |
|
|
|
907 |
|
|
|
908 |
|
|
#ifdef IS_MPI |
909 |
|
|
|
910 |
|
|
// a couple of functions to let us escape the write loop |
911 |
|
|
|
912 |
gezelter |
907 |
void dWrite::DieDieDie( void ){ |
913 |
tim |
837 |
|
914 |
mmeineke |
440 |
MPI_Finalize(); |
915 |
|
|
exit (0); |
916 |
|
|
} |
917 |
|
|
|
918 |
|
|
#endif //is_mpi |