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root/OpenMD/branches/development/src/io/DumpWriter.cpp
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Comparing branches/development/src/io/DumpWriter.cpp (file contents):
Revision 1628 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

# Line 60 | Line 60 | namespace OpenMD {
60      Globals* simParams = info->getSimParams();
61      needCompression_ = simParams->getCompressDumpFile();
62      needForceVector_ = simParams->getOutputForceVector();
63 +    needParticlePot_ = simParams->getOutputParticlePotential();
64      createDumpFile_ = true;
65   #ifdef HAVE_LIBZ
66      if (needCompression_) {
# Line 138 | Line 139 | namespace OpenMD {
139      
140      needCompression_ = simParams->getCompressDumpFile();
141      needForceVector_ = simParams->getOutputForceVector();
142 +    needParticlePot_ = simParams->getOutputParticlePotential();
143      
144   #ifdef HAVE_LIBZ
145      if (needCompression_) {
# Line 306 | Line 308 | namespace OpenMD {
308      }
309      
310      const int masterNode = 0;
311 <
311 >    int nProc;
312 >    MPI_Comm_size(MPI_COMM_WORLD, &nProc);
313      if (worldRank == masterNode) {      
314        os << "  <Snapshot>\n";  
315        writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot());
# Line 314 | Line 317 | namespace OpenMD {
317          
318        os << buffer;
319  
317 –      int nProc;
318 –      MPI_Comm_size(MPI_COMM_WORLD, &nProc);
320        for (int i = 1; i < nProc; ++i) {
321  
322          // receive the length of the string buffer that was
323          // prepared by processor i
324  
325 +        MPI_Bcast(&i, 1, MPI_INT,masterNode,MPI_COMM_WORLD);
326          int recvLength;
327          MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus);
328          char* recvBuffer = new char[recvLength];
# Line 337 | Line 339 | namespace OpenMD {
339        os.flush();
340      } else {
341        int sendBufferLength = buffer.size() + 1;
342 <      MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
343 <      MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
342 >      int myturn = 0;
343 >      for (int i = 1; i < nProc; ++i){
344 >        MPI_Bcast(&myturn,1, MPI_INT,masterNode,MPI_COMM_WORLD);
345 >        if (myturn == worldRank){
346 >          MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD);
347 >          MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD);
348 >        }
349 >      }
350      }
351  
352   #endif // is_mpi
# Line 458 | Line 466 | namespace OpenMD {
466          line += tempBuffer;
467        }      
468      }
469 +    if (needParticlePot_) {
470 +      type += "u";
471 +      RealType particlePot;
472 +
473 +      particlePot = integrableObject->getParticlePot();
474 +
475 +      if (isinf(particlePot) || isnan(particlePot)) {      
476 +        sprintf( painCave.errMsg,
477 +                 "DumpWriter detected a numerical error writing the particle "
478 +                 " potential for object %d", index);      
479 +        painCave.isFatal = 1;
480 +        simError();
481 +      }
482 +      sprintf(tempBuffer, " %13e", particlePot);
483 +      line += tempBuffer;
484 +    }
485      
486      sprintf(tempBuffer, "%10d %7s %s\n", index, type.c_str(), line.c_str());
487      return std::string(tempBuffer);

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