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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* @version 1.0 |
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*/ |
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#include <sprng.h> |
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#include "brains/MoleculeCreator.hpp" |
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#include "brains/SimCreator.hpp" |
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#include "brains/SimSnapshotManager.hpp" |
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#include "UseTheForce/ForceFieldFactory.hpp" |
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#include "utils/simError.h" |
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#include "utils/StringUtils.hpp" |
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#include "math/SeqRandNumGen.hpp" |
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#ifdef IS_MPI |
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#include "io/mpiBASS.h" |
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#include "math/randomSPRNG.hpp" |
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#include "math/ParallelRandNumGen.hpp" |
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#endif |
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namespace oopse { |
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void SimCreator::parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* simParams){ |
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void SimCreator::parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* simParams){ |
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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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simParams->initalize(); |
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set_interface_stamps(stamps, simParams); |
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simParams->initalize(); |
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set_interface_stamps(stamps, simParams); |
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#ifdef IS_MPI |
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mpiEventInit(); |
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mpiEventInit(); |
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#endif |
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yacc_BASS(mdFileName.c_str()); |
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yacc_BASS(mdFileName.c_str()); |
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#ifdef IS_MPI |
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throwMPIEvent(NULL); |
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throwMPIEvent(NULL); |
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} else { |
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set_interface_stamps(stamps, simParams); |
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mpiEventInit(); |
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MPIcheckPoint(); |
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mpiEventLoop(); |
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set_interface_stamps(stamps, simParams); |
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mpiEventInit(); |
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MPIcheckPoint(); |
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mpiEventLoop(); |
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} |
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#endif |
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} |
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} |
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SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
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SimInfo* SimCreator::createSim(const std::string & mdFileName, bool loadInitCoords) { |
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MakeStamps * stamps = new MakeStamps(); |
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//create the force field |
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ForceField * ff = ForceFieldFactory::getInstance()->createForceField( |
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simParams->getForceField()); |
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simParams->getForceField()); |
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if (ff == NULL) { |
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sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n", |
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simParams->getForceField()); |
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painCave.isFatal = 1; |
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simError(); |
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sprintf(painCave.errMsg, "ForceField Factory can not create %s force field\n", |
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simParams->getForceField()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (simParams->haveForceFieldFileName()) { |
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ff->setForceFieldFileName(simParams->getForceFieldFileName()); |
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ff->setForceFieldFileName(simParams->getForceFieldFileName()); |
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} |
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std::string forcefieldFileName; |
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forcefieldFileName = ff->getForceFieldFileName(); |
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if (simParams->haveForceFieldVariant()) { |
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//If the force field has variant, the variant force field name will be |
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//Base.variant.frc. For exampel EAM.u6.frc |
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//If the force field has variant, the variant force field name will be |
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//Base.variant.frc. For exampel EAM.u6.frc |
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std::string variant = simParams->getForceFieldVariant(); |
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std::string variant = simParams->getForceFieldVariant(); |
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std::string::size_type pos = forcefieldFileName.rfind(".frc"); |
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variant = "." + variant; |
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if (pos != std::string::npos) { |
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forcefieldFileName.insert(pos, variant); |
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} else { |
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//If the default force field file name does not containt .frc suffix, just append the .variant |
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forcefieldFileName.append(variant); |
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} |
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std::string::size_type pos = forcefieldFileName.rfind(".frc"); |
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variant = "." + variant; |
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if (pos != std::string::npos) { |
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forcefieldFileName.insert(pos, variant); |
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} else { |
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//If the default force field file name does not containt .frc suffix, just append the .variant |
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forcefieldFileName.append(variant); |
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} |
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} |
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ff->parse(forcefieldFileName); |
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SimInfo::MoleculeIterator mi; |
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Molecule* mol; |
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for (mol= info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
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info->addExcludePairs(mol); |
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info->addExcludePairs(mol); |
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} |
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//load initial coordinates, some extra information are pushed into SimInfo's property map ( such as |
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//eta, chi for NPT integrator) |
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if (loadInitCoords) |
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loadCoordinates(info); |
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loadCoordinates(info); |
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return info; |
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} |
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} |
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void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
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void SimCreator::gatherParameters(SimInfo *info, const std::string& mdfile) { |
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//setup seed for random number generator |
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int seedValue; |
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Globals * simParams = info->getSimParams(); |
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if (simParams->haveSeed()) { |
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seedValue = simParams->getSeed(); |
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if (seedValue < 100000000 ) { |
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sprintf(painCave.errMsg, |
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"Seed for sprng library should contain at least 9 digits\n" |
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"OOPSE will generate a seed for user\n"); |
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painCave.isFatal = 0; |
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simError(); |
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//using seed generated by system instead of invalid seed set by user |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end if (seedValue /1000000000 == 0) |
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} else { |
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#ifndef IS_MPI |
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seedValue = make_sprng_seed(); |
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#else |
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if (worldRank == 0) { |
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seedValue = make_sprng_seed(); |
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} |
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MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
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#endif |
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} //end of simParams->haveSeed() |
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info->setSeed(seedValue); |
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//figure out the ouput file names |
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std::string prefix; |
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if (worldRank == 0) { |
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#endif // is_mpi |
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Globals * simParams = info->getSimParams(); |
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if (simParams->haveFinalConfig()) { |
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prefix = getPrefix(simParams->getFinalConfig()); |
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} else { |
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prefix = getPrefix(mdfile); |
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} |
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if (simParams->haveFinalConfig()) { |
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prefix = getPrefix(simParams->getFinalConfig()); |
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} else { |
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prefix = getPrefix(mdfile); |
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} |
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info->setFinalConfigFileName(prefix + ".eor"); |
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info->setDumpFileName(prefix + ".dump"); |
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info->setStatFileName(prefix + ".stat"); |
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info->setFinalConfigFileName(prefix + ".eor"); |
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info->setDumpFileName(prefix + ".dump"); |
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info->setStatFileName(prefix + ".stat"); |
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#ifdef IS_MPI |
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} |
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#endif |
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} |
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} |
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#ifdef IS_MPI |
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void SimCreator::divideMolecules(SimInfo *info) { |
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> |
void SimCreator::divideMolecules(SimInfo *info) { |
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double numerator; |
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double denominator; |
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double precast; |
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int which_proc; |
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int nProcessors; |
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std::vector<int> atomsPerProc; |
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randomSPRNG myRandom(info->getSeed()); |
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int nGlobalMols = info->getNGlobalMolecules(); |
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std::vector<int> molToProcMap(nGlobalMols, -1); // default to an error condition: |
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MPI_Comm_size(MPI_COMM_WORLD, &nProcessors); |
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if (nProcessors > nGlobalMols) { |
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< |
sprintf(painCave.errMsg, |
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"nProcessors (%d) > nMol (%d)\n" |
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"\tThe number of processors is larger than\n" |
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"\tthe number of molecules. This will not result in a \n" |
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"\tusable division of atoms for force decomposition.\n" |
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"\tEither try a smaller number of processors, or run the\n" |
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"\tsingle-processor version of OOPSE.\n", nProcessors, nGlobalMols); |
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sprintf(painCave.errMsg, |
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"nProcessors (%d) > nMol (%d)\n" |
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"\tThe number of processors is larger than\n" |
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"\tthe number of molecules. This will not result in a \n" |
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"\tusable division of atoms for force decomposition.\n" |
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"\tEither try a smaller number of processors, or run the\n" |
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"\tsingle-processor version of OOPSE.\n", nProcessors, nGlobalMols); |
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|
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< |
painCave.isFatal = 1; |
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< |
simError(); |
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> |
painCave.isFatal = 1; |
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> |
simError(); |
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} |
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+ |
int seedValue; |
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+ |
Globals * simParams = info->getSimParams(); |
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+ |
SeqRandNumGen* myRandom; //divide labor does not need Parallel random number generator |
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+ |
if (simParams->haveSeed()) { |
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+ |
seedValue = simParams->getSeed(); |
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+ |
myRandom = new SeqRandNumGen(seedValue); |
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+ |
}else { |
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+ |
myRandom = new SeqRandNumGen(); |
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+ |
} |
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+ |
|
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+ |
|
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a = 3.0 * nGlobalMols / info->getNGlobalAtoms(); |
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|
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//initialize atomsPerProc |
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atomsPerProc.insert(atomsPerProc.end(), nProcessors, 0); |
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|
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if (worldRank == 0) { |
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< |
numerator = info->getNGlobalAtoms(); |
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< |
denominator = nProcessors; |
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< |
precast = numerator / denominator; |
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< |
nTarget = (int)(precast + 0.5); |
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> |
numerator = info->getNGlobalAtoms(); |
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> |
denominator = nProcessors; |
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> |
precast = numerator / denominator; |
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> |
nTarget = (int)(precast + 0.5); |
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|
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< |
for(i = 0; i < nGlobalMols; i++) { |
| 277 |
< |
done = 0; |
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< |
loops = 0; |
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> |
for(i = 0; i < nGlobalMols; i++) { |
| 277 |
> |
done = 0; |
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> |
loops = 0; |
| 279 |
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|
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< |
while (!done) { |
| 281 |
< |
loops++; |
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> |
while (!done) { |
| 281 |
> |
loops++; |
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|
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< |
// Pick a processor at random |
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> |
// Pick a processor at random |
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|
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< |
which_proc = (int) (myRandom.getRandom() * nProcessors); |
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> |
which_proc = (int) (myRandom->rand() * nProcessors); |
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|
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< |
//get the molecule stamp first |
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< |
int stampId = info->getMoleculeStampId(i); |
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< |
MoleculeStamp * moleculeStamp = info->getMoleculeStamp(stampId); |
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> |
//get the molecule stamp first |
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> |
int stampId = info->getMoleculeStampId(i); |
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> |
MoleculeStamp * moleculeStamp = info->getMoleculeStamp(stampId); |
| 290 |
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|
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< |
// How many atoms does this processor have so far? |
| 292 |
< |
old_atoms = atomsPerProc[which_proc]; |
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< |
add_atoms = moleculeStamp->getNAtoms(); |
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< |
new_atoms = old_atoms + add_atoms; |
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> |
// How many atoms does this processor have so far? |
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> |
old_atoms = atomsPerProc[which_proc]; |
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> |
add_atoms = moleculeStamp->getNAtoms(); |
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> |
new_atoms = old_atoms + add_atoms; |
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|
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< |
// If we've been through this loop too many times, we need |
| 297 |
< |
// to just give up and assign the molecule to this processor |
| 298 |
< |
// and be done with it. |
| 296 |
> |
// If we've been through this loop too many times, we need |
| 297 |
> |
// to just give up and assign the molecule to this processor |
| 298 |
> |
// and be done with it. |
| 299 |
|
|
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< |
if (loops > 100) { |
| 301 |
< |
sprintf(painCave.errMsg, |
| 302 |
< |
"I've tried 100 times to assign molecule %d to a " |
| 303 |
< |
" processor, but can't find a good spot.\n" |
| 304 |
< |
"I'm assigning it at random to processor %d.\n", |
| 305 |
< |
i, which_proc); |
| 300 |
> |
if (loops > 100) { |
| 301 |
> |
sprintf(painCave.errMsg, |
| 302 |
> |
"I've tried 100 times to assign molecule %d to a " |
| 303 |
> |
" processor, but can't find a good spot.\n" |
| 304 |
> |
"I'm assigning it at random to processor %d.\n", |
| 305 |
> |
i, which_proc); |
| 306 |
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|
| 307 |
< |
painCave.isFatal = 0; |
| 308 |
< |
simError(); |
| 307 |
> |
painCave.isFatal = 0; |
| 308 |
> |
simError(); |
| 309 |
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|
| 310 |
< |
molToProcMap[i] = which_proc; |
| 311 |
< |
atomsPerProc[which_proc] += add_atoms; |
| 310 |
> |
molToProcMap[i] = which_proc; |
| 311 |
> |
atomsPerProc[which_proc] += add_atoms; |
| 312 |
|
|
| 313 |
< |
done = 1; |
| 314 |
< |
continue; |
| 315 |
< |
} |
| 313 |
> |
done = 1; |
| 314 |
> |
continue; |
| 315 |
> |
} |
| 316 |
|
|
| 317 |
< |
// If we can add this molecule to this processor without sending |
| 318 |
< |
// it above nTarget, then go ahead and do it: |
| 317 |
> |
// If we can add this molecule to this processor without sending |
| 318 |
> |
// it above nTarget, then go ahead and do it: |
| 319 |
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|
| 320 |
< |
if (new_atoms <= nTarget) { |
| 321 |
< |
molToProcMap[i] = which_proc; |
| 322 |
< |
atomsPerProc[which_proc] += add_atoms; |
| 320 |
> |
if (new_atoms <= nTarget) { |
| 321 |
> |
molToProcMap[i] = which_proc; |
| 322 |
> |
atomsPerProc[which_proc] += add_atoms; |
| 323 |
|
|
| 324 |
< |
done = 1; |
| 325 |
< |
continue; |
| 326 |
< |
} |
| 324 |
> |
done = 1; |
| 325 |
> |
continue; |
| 326 |
> |
} |
| 327 |
|
|
| 328 |
< |
// The only situation left is when new_atoms > nTarget. We |
| 329 |
< |
// want to accept this with some probability that dies off the |
| 330 |
< |
// farther we are from nTarget |
| 328 |
> |
// The only situation left is when new_atoms > nTarget. We |
| 329 |
> |
// want to accept this with some probability that dies off the |
| 330 |
> |
// farther we are from nTarget |
| 331 |
|
|
| 332 |
< |
// roughly: x = new_atoms - nTarget |
| 333 |
< |
// Pacc(x) = exp(- a * x) |
| 334 |
< |
// where a = penalty / (average atoms per molecule) |
| 332 |
> |
// roughly: x = new_atoms - nTarget |
| 333 |
> |
// Pacc(x) = exp(- a * x) |
| 334 |
> |
// where a = penalty / (average atoms per molecule) |
| 335 |
|
|
| 336 |
< |
x = (double)(new_atoms - nTarget); |
| 337 |
< |
y = myRandom.getRandom(); |
| 336 |
> |
x = (double)(new_atoms - nTarget); |
| 337 |
> |
y = myRandom->rand(); |
| 338 |
|
|
| 339 |
< |
if (y < exp(- a * x)) { |
| 340 |
< |
molToProcMap[i] = which_proc; |
| 341 |
< |
atomsPerProc[which_proc] += add_atoms; |
| 339 |
> |
if (y < exp(- a * x)) { |
| 340 |
> |
molToProcMap[i] = which_proc; |
| 341 |
> |
atomsPerProc[which_proc] += add_atoms; |
| 342 |
|
|
| 343 |
< |
done = 1; |
| 344 |
< |
continue; |
| 345 |
< |
} else { |
| 346 |
< |
continue; |
| 347 |
< |
} |
| 392 |
< |
} |
| 343 |
> |
done = 1; |
| 344 |
> |
continue; |
| 345 |
> |
} else { |
| 346 |
> |
continue; |
| 347 |
> |
} |
| 348 |
|
} |
| 349 |
+ |
} |
| 350 |
|
|
| 351 |
< |
// Spray out this nonsense to all other processors: |
| 351 |
> |
delete myRandom; |
| 352 |
> |
|
| 353 |
> |
// Spray out this nonsense to all other processors: |
| 354 |
|
|
| 355 |
< |
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 355 |
> |
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 356 |
|
} else { |
| 357 |
|
|
| 358 |
< |
// Listen to your marching orders from processor 0: |
| 358 |
> |
// Listen to your marching orders from processor 0: |
| 359 |
|
|
| 360 |
< |
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 360 |
> |
MPI_Bcast(&molToProcMap[0], nGlobalMols, MPI_INT, 0, MPI_COMM_WORLD); |
| 361 |
|
} |
| 362 |
|
|
| 363 |
|
info->setMolToProcMap(molToProcMap); |
| 364 |
|
sprintf(checkPointMsg, |
| 365 |
|
"Successfully divided the molecules among the processors.\n"); |
| 366 |
|
MPIcheckPoint(); |
| 367 |
< |
} |
| 367 |
> |
} |
| 368 |
|
|
| 369 |
|
#endif |
| 370 |
|
|
| 371 |
< |
void SimCreator::createMolecules(SimInfo *info) { |
| 371 |
> |
void SimCreator::createMolecules(SimInfo *info) { |
| 372 |
|
MoleculeCreator molCreator; |
| 373 |
|
int stampId; |
| 374 |
|
|
| 376 |
|
|
| 377 |
|
#ifdef IS_MPI |
| 378 |
|
|
| 379 |
< |
if (info->getMolToProc(i) == worldRank) { |
| 379 |
> |
if (info->getMolToProc(i) == worldRank) { |
| 380 |
|
#endif |
| 381 |
|
|
| 382 |
< |
stampId = info->getMoleculeStampId(i); |
| 383 |
< |
Molecule * mol = molCreator.createMolecule(info->getForceField(), info->getMoleculeStamp(stampId), |
| 384 |
< |
stampId, i, info->getLocalIndexManager()); |
| 382 |
> |
stampId = info->getMoleculeStampId(i); |
| 383 |
> |
Molecule * mol = molCreator.createMolecule(info->getForceField(), info->getMoleculeStamp(stampId), |
| 384 |
> |
stampId, i, info->getLocalIndexManager()); |
| 385 |
|
|
| 386 |
< |
info->addMolecule(mol); |
| 386 |
> |
info->addMolecule(mol); |
| 387 |
|
|
| 388 |
|
#ifdef IS_MPI |
| 389 |
|
|
| 390 |
< |
} |
| 390 |
> |
} |
| 391 |
|
|
| 392 |
|
#endif |
| 393 |
|
|
| 394 |
|
} //end for(int i=0) |
| 395 |
< |
} |
| 395 |
> |
} |
| 396 |
|
|
| 397 |
< |
void SimCreator::compList(MakeStamps *stamps, Globals* simParams, |
| 398 |
< |
std::vector < std::pair<MoleculeStamp *, int> > &moleculeStampPairs) { |
| 397 |
> |
void SimCreator::compList(MakeStamps *stamps, Globals* simParams, |
| 398 |
> |
std::vector < std::pair<MoleculeStamp *, int> > &moleculeStampPairs) { |
| 399 |
|
int i; |
| 400 |
|
char * id; |
| 401 |
+ |
LinkedMolStamp* extractedStamp = NULL; |
| 402 |
|
MoleculeStamp * currentStamp; |
| 403 |
|
Component** the_components = simParams->getComponents(); |
| 404 |
|
int n_components = simParams->getNComponents(); |
| 405 |
|
|
| 406 |
|
if (!simParams->haveNMol()) { |
| 407 |
< |
// we don't have the total number of molecules, so we assume it is |
| 408 |
< |
// given in each component |
| 407 |
> |
// we don't have the total number of molecules, so we assume it is |
| 408 |
> |
// given in each component |
| 409 |
|
|
| 410 |
< |
for(i = 0; i < n_components; i++) { |
| 411 |
< |
if (!the_components[i]->haveNMol()) { |
| 412 |
< |
// we have a problem |
| 413 |
< |
sprintf(painCave.errMsg, |
| 414 |
< |
"SimCreator Error. No global NMol or component NMol given.\n" |
| 415 |
< |
"\tCannot calculate the number of atoms.\n"); |
| 410 |
> |
for(i = 0; i < n_components; i++) { |
| 411 |
> |
if (!the_components[i]->haveNMol()) { |
| 412 |
> |
// we have a problem |
| 413 |
> |
sprintf(painCave.errMsg, |
| 414 |
> |
"SimCreator Error. No global NMol or component NMol given.\n" |
| 415 |
> |
"\tCannot calculate the number of atoms.\n"); |
| 416 |
|
|
| 417 |
< |
painCave.isFatal = 1; |
| 418 |
< |
simError(); |
| 419 |
< |
} |
| 417 |
> |
painCave.isFatal = 1; |
| 418 |
> |
simError(); |
| 419 |
> |
} |
| 420 |
> |
|
| 421 |
> |
id = the_components[i]->getType(); |
| 422 |
|
|
| 423 |
< |
id = the_components[i]->getType(); |
| 424 |
< |
currentStamp = (stamps->extractMolStamp(id))->getStamp(); |
| 423 |
> |
extractedStamp = stamps->extractMolStamp(id); |
| 424 |
> |
if (extractedStamp == NULL) { |
| 425 |
> |
sprintf(painCave.errMsg, |
| 426 |
> |
"SimCreator error: Component \"%s\" was not found in the " |
| 427 |
> |
"list of declared molecules\n", id); |
| 428 |
|
|
| 429 |
< |
if (currentStamp == NULL) { |
| 430 |
< |
sprintf(painCave.errMsg, |
| 431 |
< |
"SimCreator error: Component \"%s\" was not found in the " |
| 468 |
< |
"list of declared molecules\n", id); |
| 429 |
> |
painCave.isFatal = 1; |
| 430 |
> |
simError(); |
| 431 |
> |
} |
| 432 |
|
|
| 433 |
< |
painCave.isFatal = 1; |
| 471 |
< |
simError(); |
| 472 |
< |
} |
| 433 |
> |
currentStamp = extractedStamp->getStamp(); |
| 434 |
|
|
| 435 |
< |
moleculeStampPairs.push_back( |
| 436 |
< |
std::make_pair(currentStamp, the_components[i]->getNMol())); |
| 437 |
< |
} //end for (i = 0; i < n_components; i++) |
| 435 |
> |
|
| 436 |
> |
moleculeStampPairs.push_back( |
| 437 |
> |
std::make_pair(currentStamp, the_components[i]->getNMol())); |
| 438 |
> |
} //end for (i = 0; i < n_components; i++) |
| 439 |
|
} else { |
| 440 |
< |
sprintf(painCave.errMsg, "SimSetup error.\n" |
| 441 |
< |
"\tSorry, the ability to specify total" |
| 442 |
< |
" nMols and then give molfractions in the components\n" |
| 443 |
< |
"\tis not currently supported." |
| 444 |
< |
" Please give nMol in the components.\n"); |
| 440 |
> |
sprintf(painCave.errMsg, "SimSetup error.\n" |
| 441 |
> |
"\tSorry, the ability to specify total" |
| 442 |
> |
" nMols and then give molfractions in the components\n" |
| 443 |
> |
"\tis not currently supported." |
| 444 |
> |
" Please give nMol in the components.\n"); |
| 445 |
|
|
| 446 |
< |
painCave.isFatal = 1; |
| 447 |
< |
simError(); |
| 446 |
> |
painCave.isFatal = 1; |
| 447 |
> |
simError(); |
| 448 |
|
} |
| 449 |
|
|
| 450 |
|
#ifdef IS_MPI |
| 454 |
|
|
| 455 |
|
#endif // is_mpi |
| 456 |
|
|
| 457 |
< |
} |
| 457 |
> |
} |
| 458 |
|
|
| 459 |
< |
void SimCreator::setGlobalIndex(SimInfo *info) { |
| 459 |
> |
void SimCreator::setGlobalIndex(SimInfo *info) { |
| 460 |
|
SimInfo::MoleculeIterator mi; |
| 461 |
|
Molecule::AtomIterator ai; |
| 462 |
|
Molecule::RigidBodyIterator ri; |
| 508 |
|
beginCutoffGroupIndex = 0; |
| 509 |
|
|
| 510 |
|
for(int i = 0; i < myNode; i++) { |
| 511 |
< |
beginAtomIndex += NumAtomsInProc[i]; |
| 512 |
< |
beginRigidBodyIndex += NumRigidBodiesInProc[i]; |
| 513 |
< |
beginCutoffGroupIndex += NumCutoffGroupsInProc[i]; |
| 511 |
> |
beginAtomIndex += NumAtomsInProc[i]; |
| 512 |
> |
beginRigidBodyIndex += NumRigidBodiesInProc[i]; |
| 513 |
> |
beginCutoffGroupIndex += NumCutoffGroupsInProc[i]; |
| 514 |
|
} |
| 515 |
|
|
| 516 |
+ |
#endif |
| 517 |
+ |
|
| 518 |
|
//rigidbody's index begins right after atom's |
| 519 |
|
beginRigidBodyIndex += info->getNGlobalAtoms(); |
| 556 |
– |
#endif |
| 520 |
|
|
| 521 |
|
for(mol = info->beginMolecule(mi); mol != NULL; |
| 522 |
|
mol = info->nextMolecule(mi)) { |
| 523 |
|
|
| 524 |
< |
//local index(index in DataStorge) of atom is important |
| 525 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 526 |
< |
atom->setGlobalIndex(beginAtomIndex++); |
| 527 |
< |
} |
| 524 |
> |
//local index(index in DataStorge) of atom is important |
| 525 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 526 |
> |
atom->setGlobalIndex(beginAtomIndex++); |
| 527 |
> |
} |
| 528 |
|
|
| 529 |
< |
for(rb = mol->beginRigidBody(ri); rb != NULL; |
| 530 |
< |
rb = mol->nextRigidBody(ri)) { |
| 531 |
< |
rb->setGlobalIndex(beginRigidBodyIndex++); |
| 532 |
< |
} |
| 529 |
> |
for(rb = mol->beginRigidBody(ri); rb != NULL; |
| 530 |
> |
rb = mol->nextRigidBody(ri)) { |
| 531 |
> |
rb->setGlobalIndex(beginRigidBodyIndex++); |
| 532 |
> |
} |
| 533 |
|
|
| 534 |
< |
//local index of cutoff group is trivial, it only depends on the order of travesing |
| 535 |
< |
for(cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 536 |
< |
cg = mol->nextCutoffGroup(ci)) { |
| 537 |
< |
cg->setGlobalIndex(beginCutoffGroupIndex++); |
| 538 |
< |
} |
| 534 |
> |
//local index of cutoff group is trivial, it only depends on the order of travesing |
| 535 |
> |
for(cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 536 |
> |
cg = mol->nextCutoffGroup(ci)) { |
| 537 |
> |
cg->setGlobalIndex(beginCutoffGroupIndex++); |
| 538 |
> |
} |
| 539 |
|
} |
| 540 |
|
|
| 541 |
|
//fill globalGroupMembership |
| 542 |
|
std::vector<int> globalGroupMembership(info->getNGlobalAtoms(), 0); |
| 543 |
|
for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 544 |
< |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
| 544 |
> |
for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
| 545 |
|
|
| 546 |
< |
for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
| 547 |
< |
globalGroupMembership[atom->getGlobalIndex()] = cg->getGlobalIndex(); |
| 548 |
< |
} |
| 546 |
> |
for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) { |
| 547 |
> |
globalGroupMembership[atom->getGlobalIndex()] = cg->getGlobalIndex(); |
| 548 |
> |
} |
| 549 |
|
|
| 550 |
< |
} |
| 550 |
> |
} |
| 551 |
|
} |
| 552 |
|
|
| 553 |
|
#ifdef IS_MPI |
| 559 |
|
std::vector<int> tmpGroupMembership(nGlobalAtoms, 0); |
| 560 |
|
MPI_Allreduce(&globalGroupMembership[0], &tmpGroupMembership[0], nGlobalAtoms, |
| 561 |
|
MPI_INT, MPI_SUM, MPI_COMM_WORLD); |
| 562 |
< |
info->setGlobalGroupMembership(tmpGroupMembership); |
| 562 |
> |
info->setGlobalGroupMembership(tmpGroupMembership); |
| 563 |
|
#else |
| 564 |
|
info->setGlobalGroupMembership(globalGroupMembership); |
| 565 |
|
#endif |
| 569 |
|
|
| 570 |
|
for(mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
| 571 |
|
|
| 572 |
< |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 573 |
< |
globalMolMembership[atom->getGlobalIndex()] = mol->getGlobalIndex(); |
| 574 |
< |
} |
| 572 |
> |
for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
| 573 |
> |
globalMolMembership[atom->getGlobalIndex()] = mol->getGlobalIndex(); |
| 574 |
> |
} |
| 575 |
|
} |
| 576 |
|
|
| 577 |
|
#ifdef IS_MPI |
| 585 |
|
info->setGlobalMolMembership(globalMolMembership); |
| 586 |
|
#endif |
| 587 |
|
|
| 588 |
< |
} |
| 588 |
> |
} |
| 589 |
|
|
| 590 |
< |
void SimCreator::loadCoordinates(SimInfo* info) { |
| 590 |
> |
void SimCreator::loadCoordinates(SimInfo* info) { |
| 591 |
|
Globals* simParams; |
| 592 |
|
simParams = info->getSimParams(); |
| 593 |
|
|
| 594 |
|
if (!simParams->haveInitialConfig()) { |
| 595 |
< |
sprintf(painCave.errMsg, |
| 596 |
< |
"Cannot intialize a simulation without an initial configuration file.\n"); |
| 597 |
< |
painCave.isFatal = 1;; |
| 598 |
< |
simError(); |
| 595 |
> |
sprintf(painCave.errMsg, |
| 596 |
> |
"Cannot intialize a simulation without an initial configuration file.\n"); |
| 597 |
> |
painCave.isFatal = 1;; |
| 598 |
> |
simError(); |
| 599 |
|
} |
| 600 |
|
|
| 601 |
|
DumpReader reader(info, simParams->getInitialConfig()); |
| 602 |
|
int nframes = reader.getNFrames(); |
| 603 |
|
|
| 604 |
|
if (nframes > 0) { |
| 605 |
< |
reader.readFrame(nframes - 1); |
| 605 |
> |
reader.readFrame(nframes - 1); |
| 606 |
|
} else { |
| 607 |
< |
//invalid initial coordinate file |
| 608 |
< |
sprintf(painCave.errMsg, "Initial configuration file %s should at least contain one frame\n", |
| 609 |
< |
simParams->getInitialConfig()); |
| 610 |
< |
painCave.isFatal = 1; |
| 611 |
< |
simError(); |
| 607 |
> |
//invalid initial coordinate file |
| 608 |
> |
sprintf(painCave.errMsg, "Initial configuration file %s should at least contain one frame\n", |
| 609 |
> |
simParams->getInitialConfig()); |
| 610 |
> |
painCave.isFatal = 1; |
| 611 |
> |
simError(); |
| 612 |
|
} |
| 613 |
|
|
| 614 |
|
//copy the current snapshot to previous snapshot |
| 615 |
|
info->getSnapshotManager()->advance(); |
| 616 |
< |
} |
| 616 |
> |
} |
| 617 |
|
|
| 618 |
|
} //end namespace oopse |
| 619 |
|
|
