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root/OpenMD/trunk/src/brains/SimCreator.cpp
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Comparing trunk/src/brains/SimCreator.cpp (file contents):
Revision 1976 by gezelter, Wed Mar 12 20:01:15 2014 UTC vs.
Revision 2045 by gezelter, Fri Nov 28 20:10:17 2014 UTC

# Line 105 | Line 105 | namespace OpenMD {
105  
106        if (worldRank == masterNode) {
107          MPI_Bcast(&mdFileVersion, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
108 –        // MPI::COMM_WORLD.Bcast(&mdFileVersion, 1, MPI::INT, masterNode);
108   #endif                
109          SimplePreprocessor preprocessor;
110          preprocessor.preprocess(rawMetaDataStream, filename,
# Line 115 | Line 114 | namespace OpenMD {
114          //broadcasting the stream size
115          streamSize = ppStream.str().size() +1;
116          MPI_Bcast(&streamSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
117 <        MPI_Bcast(static_cast<void*>(const_cast<char*>(ppStream.str().c_str())),
117 >        MPI_Bcast(static_cast<void*>(const_cast<char*>(ppStream.str().c_str())),
118                    streamSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
120 –
121 –        // MPI::COMM_WORLD.Bcast(&streamSize, 1, MPI::LONG, masterNode);
122 –        // MPI::COMM_WORLD.Bcast(static_cast<void*>(const_cast<char*>(ppStream.str().c_str())),
123 –        //                       streamSize, MPI::CHAR, masterNode);
124 –                          
119        } else {
120  
121          MPI_Bcast(&mdFileVersion, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
128 –        // MPI::COMM_WORLD.Bcast(&mdFileVersion, 1, MPI::INT, masterNode);
122  
123          //get stream size
124          MPI_Bcast(&streamSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD);
132 –        // MPI::COMM_WORLD.Bcast(&streamSize, 1, MPI::LONG, masterNode);
125          char* buf = new char[streamSize];
126          assert(buf);
127                  
128          //receive file content
129          MPI_Bcast(buf, streamSize, MPI_CHAR, masterNode, MPI_COMM_WORLD);
138 –        // MPI::COMM_WORLD.Bcast(buf, streamSize, MPI::CHAR, masterNode);
130  
131          ppStream.str(buf);
132          delete [] buf;
# Line 237 | Line 228 | namespace OpenMD {
228      catch (OpenMDException& e) {
229        sprintf(painCave.errMsg,
230                "%s\n",
231 <              e.getMessage().c_str());
231 >              e.what());
232        painCave.isFatal = 1;
233        simError();
234      }
# Line 531 | Line 522 | namespace OpenMD {
522                                                      // condition:
523      
524      MPI_Comm_size( MPI_COMM_WORLD, &nProcessors);    
534 –    //nProcessors = MPI::COMM_WORLD.Get_size();
525      
526      if (nProcessors > nGlobalMols) {
527        sprintf(painCave.errMsg,
# Line 651 | Line 641 | namespace OpenMD {
641  
642        // Spray out this nonsense to all other processors:
643        MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
644 <      // MPI::COMM_WORLD.Bcast(&molToProcMap[0], nGlobalMols, MPI::INT, 0);
644 >
645      } else {
646        
647        // Listen to your marching orders from processor 0:
648        MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD);
659 –      // MPI::COMM_WORLD.Bcast(&molToProcMap[0], nGlobalMols, MPI::INT, 0);
649  
650      }
651      
# Line 800 | Line 789 | namespace OpenMD {
789        storageLayout |= DataStorage::dslElectricField;
790      }
791  
792 +    if (simParams->getOutputSitePotential() ) {
793 +      storageLayout |= DataStorage::dslSitePotential;
794 +    }
795 +
796      if (simParams->getOutputFluctuatingCharges()) {
797        storageLayout |= DataStorage::dslFlucQPosition;
798        storageLayout |= DataStorage::dslFlucQVelocity;
# Line 933 | Line 926 | namespace OpenMD {
926      MPI_Allreduce(&globalGroupMembership[0],
927                    &tmpGroupMembership[0], nGlobalAtoms,
928                    MPI_INT, MPI_SUM, MPI_COMM_WORLD);
929 <    // MPI::COMM_WORLD.Allreduce(&globalGroupMembership[0],
937 <    //                           &tmpGroupMembership[0], nGlobalAtoms,
938 <    //                           MPI::INT, MPI::SUM);
929 >
930      info->setGlobalGroupMembership(tmpGroupMembership);
931   #else
932      info->setGlobalGroupMembership(globalGroupMembership);
# Line 962 | Line 953 | namespace OpenMD {
953      MPI_Allreduce(&globalMolMembership[0], &tmpMolMembership[0],
954                    nGlobalAtoms + nGlobalRigidBodies,
955                    MPI_INT, MPI_SUM, MPI_COMM_WORLD);
965 –    // MPI::COMM_WORLD.Allreduce(&globalMolMembership[0], &tmpMolMembership[0],
966 –    //                           nGlobalAtoms + nGlobalRigidBodies,
967 –    //                           MPI::INT, MPI::SUM);
956      
957      info->setGlobalMolMembership(tmpMolMembership);
958   #else
# Line 984 | Line 972 | namespace OpenMD {
972      std::vector<int> numIntegrableObjectsPerMol(info->getNGlobalMolecules(), 0);
973      MPI_Allreduce(&nIOPerMol[0], &numIntegrableObjectsPerMol[0],
974        info->getNGlobalMolecules(), MPI_INT, MPI_SUM, MPI_COMM_WORLD);
987 –    // MPI::COMM_WORLD.Allreduce(&nIOPerMol[0], &numIntegrableObjectsPerMol[0],
988 –    //                           info->getNGlobalMolecules(), MPI::INT, MPI::SUM);
975   #else
976      std::vector<int> numIntegrableObjectsPerMol = nIOPerMol;
977   #endif    

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