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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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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include "io/DumpWriter.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "io/basic_teebuf.hpp" |
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#include "io/gzstream.hpp" |
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#include "io/Globals.hpp" |
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|
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif //is_mpi |
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|
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namespace oopse { |
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|
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DumpWriter::DumpWriter(SimInfo* info) |
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: info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){ |
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|
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Globals* simParams = info->getSimParams(); |
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needCompression_ = simParams->getCompressDumpFile(); |
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needForceVector_ = simParams->getOutputForceVector(); |
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createDumpFile_ = true; |
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#ifdef HAVE_LIBZ |
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if (needCompression_) { |
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filename_ += ".gz"; |
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eorFilename_ += ".gz"; |
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} |
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#endif |
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|
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#ifdef IS_MPI |
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|
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if (worldRank == 0) { |
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#endif // is_mpi |
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|
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|
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dumpFile_ = createOStream(filename_); |
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|
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if (!dumpFile_) { |
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sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n", |
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filename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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#ifdef IS_MPI |
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|
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} |
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|
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sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n"); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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} |
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|
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|
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DumpWriter::DumpWriter(SimInfo* info, const std::string& filename) |
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: info_(info), filename_(filename){ |
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|
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Globals* simParams = info->getSimParams(); |
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eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor"; |
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|
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needCompression_ = simParams->getCompressDumpFile(); |
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needForceVector_ = simParams->getOutputForceVector(); |
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createDumpFile_ = true; |
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#ifdef HAVE_LIBZ |
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if (needCompression_) { |
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filename_ += ".gz"; |
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eorFilename_ += ".gz"; |
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} |
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#endif |
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|
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#ifdef IS_MPI |
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|
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if (worldRank == 0) { |
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#endif // is_mpi |
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|
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|
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dumpFile_ = createOStream(filename_); |
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|
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if (!dumpFile_) { |
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sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n", |
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filename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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#ifdef IS_MPI |
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|
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} |
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|
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sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n"); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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} |
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|
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DumpWriter::DumpWriter(SimInfo* info, const std::string& filename, bool writeDumpFile) |
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: info_(info), filename_(filename){ |
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|
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Globals* simParams = info->getSimParams(); |
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eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor"; |
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|
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needCompression_ = simParams->getCompressDumpFile(); |
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needForceVector_ = simParams->getOutputForceVector(); |
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|
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#ifdef HAVE_LIBZ |
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if (needCompression_) { |
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filename_ += ".gz"; |
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eorFilename_ += ".gz"; |
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} |
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#endif |
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|
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#ifdef IS_MPI |
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|
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if (worldRank == 0) { |
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#endif // is_mpi |
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|
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createDumpFile_ = writeDumpFile; |
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if (createDumpFile_) { |
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dumpFile_ = createOStream(filename_); |
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|
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if (!dumpFile_) { |
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sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n", |
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filename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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#ifdef IS_MPI |
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|
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} |
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|
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sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n"); |
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MPIcheckPoint(); |
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|
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#endif // is_mpi |
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|
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} |
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|
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|
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|
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|
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|
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|
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DumpWriter::~DumpWriter() { |
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|
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#ifdef IS_MPI |
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|
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if (worldRank == 0) { |
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#endif // is_mpi |
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if (createDumpFile_){ |
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delete dumpFile_; |
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} |
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#ifdef IS_MPI |
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|
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} |
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|
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#endif // is_mpi |
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|
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} |
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|
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void DumpWriter::writeCommentLine(std::ostream& os, Snapshot* s) { |
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|
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RealType currentTime; |
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Mat3x3d hmat; |
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RealType chi; |
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RealType integralOfChiDt; |
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Mat3x3d eta; |
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|
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currentTime = s->getTime(); |
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hmat = s->getHmat(); |
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chi = s->getChi(); |
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integralOfChiDt = s->getIntegralOfChiDt(); |
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eta = s->getEta(); |
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|
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os << currentTime << ";\t" |
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<< hmat(0, 0) << "\t" << hmat(1, 0) << "\t" << hmat(2, 0) << ";\t" |
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<< hmat(0, 1) << "\t" << hmat(1, 1) << "\t" << hmat(2, 1) << ";\t" |
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<< hmat(0, 2) << "\t" << hmat(1, 2) << "\t" << hmat(2, 2) << ";\t"; |
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|
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//write out additional parameters, such as chi and eta |
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|
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os << chi << "\t" << integralOfChiDt << ";\t"; |
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|
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os << eta(0, 0) << "\t" << eta(1, 0) << "\t" << eta(2, 0) << ";\t" |
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<< eta(0, 1) << "\t" << eta(1, 1) << "\t" << eta(2, 1) << ";\t" |
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<< eta(0, 2) << "\t" << eta(1, 2) << "\t" << eta(2, 2) << ";"; |
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|
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os << "\n"; |
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} |
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|
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void DumpWriter::writeFrame(std::ostream& os) { |
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const int BUFFERSIZE = 2000; |
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const int MINIBUFFERSIZE = 100; |
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|
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char tempBuffer[BUFFERSIZE]; |
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char writeLine[BUFFERSIZE]; |
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|
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Quat4d q; |
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Vector3d ji; |
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Vector3d pos; |
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Vector3d vel; |
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Vector3d frc; |
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Vector3d trq; |
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|
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Molecule* mol; |
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StuntDouble* integrableObject; |
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SimInfo::MoleculeIterator mi; |
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Molecule::IntegrableObjectIterator ii; |
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|
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int nTotObjects; |
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nTotObjects = info_->getNGlobalIntegrableObjects(); |
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|
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#ifndef IS_MPI |
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|
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|
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os << nTotObjects << "\n"; |
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|
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writeCommentLine(os, info_->getSnapshotManager()->getCurrentSnapshot()); |
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|
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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|
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for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(ii)) { |
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|
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|
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pos = integrableObject->getPos(); |
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vel = integrableObject->getVel(); |
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|
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sprintf(tempBuffer, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
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integrableObject->getType().c_str(), |
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pos[0], pos[1], pos[2], |
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vel[0], vel[1], vel[2]); |
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|
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strcpy(writeLine, tempBuffer); |
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|
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if (integrableObject->isDirectional()) { |
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q = integrableObject->getQ(); |
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ji = integrableObject->getJ(); |
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|
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sprintf(tempBuffer, "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
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q[0], q[1], q[2], q[3], |
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ji[0], ji[1], ji[2]); |
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strcat(writeLine, tempBuffer); |
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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"); |
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} |
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|
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if (needForceVector_) { |
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frc = integrableObject->getFrc(); |
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trq = integrableObject->getTrq(); |
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|
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sprintf(tempBuffer, "\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
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frc[0], frc[1], frc[2], |
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trq[0], trq[1], trq[2]); |
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strcat(writeLine, tempBuffer); |
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} |
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|
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strcat(writeLine, "\n"); |
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os << writeLine; |
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|
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} |
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} |
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|
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os.flush(); |
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#else // is_mpi |
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/********************************************************************* |
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* Documentation? You want DOCUMENTATION? |
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* |
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* Why all the potatoes below? |
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* |
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* To make a long story short, the original version of DumpWriter |
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* worked in the most inefficient way possible. Node 0 would |
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* poke each of the node for an individual atom's formatted data |
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* as node 0 worked its way down the global index. This was particularly |
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* inefficient since the method blocked all processors at every atom |
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* (and did it twice!). |
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* |
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* An intermediate version of DumpWriter could be described from Node |
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* zero's perspective as follows: |
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* |
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* 1) Have 100 of your friends stand in a circle. |
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* 2) When you say go, have all of them start tossing potatoes at |
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* you (one at a time). |
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* 3) Catch the potatoes. |
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* |
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* It was an improvement, but MPI has buffers and caches that could |
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* best be described in this analogy as "potato nets", so there's no |
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* need to block the processors atom-by-atom. |
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* |
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* This new and improved DumpWriter works in an even more efficient |
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* way: |
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* |
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* 1) Have 100 of your friend stand in a circle. |
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* 2) When you say go, have them start tossing 5-pound bags of |
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* potatoes at you. |
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* 3) Once you've caught a friend's bag of potatoes, |
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* toss them a spud to let them know they can toss another bag. |
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* |
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* How's THAT for documentation? |
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* |
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*********************************************************************/ |
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const int masterNode = 0; |
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|
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int * potatoes; |
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int myPotato; |
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int nProc; |
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int which_node; |
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RealType atomData[19]; |
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int isDirectional; |
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char MPIatomTypeString[MINIBUFFERSIZE]; |
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int msgLen; // the length of message actually recieved at master nodes |
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int haveError; |
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MPI_Status istatus; |
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int nCurObj; |
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|
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// code to find maximum tag value |
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int * tagub; |
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int flag; |
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int MAXTAG; |
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MPI_Attr_get(MPI_COMM_WORLD, MPI_TAG_UB, &tagub, &flag); |
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|
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if (flag) { |
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MAXTAG = *tagub; |
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} else { |
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MAXTAG = 32767; |
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} |
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|
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if (worldRank == masterNode) { //master node (node 0) is responsible for writing the dump file |
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|
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// Node 0 needs a list of the magic potatoes for each processor; |
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|
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MPI_Comm_size(MPI_COMM_WORLD, &nProc); |
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potatoes = new int[nProc]; |
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|
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//write out the comment lines |
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for(int i = 0; i < nProc; i++) { |
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potatoes[i] = 0; |
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} |
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|
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|
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os << nTotObjects << "\n"; |
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writeCommentLine(os, info_->getSnapshotManager()->getCurrentSnapshot()); |
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|
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for(int i = 0; i < info_->getNGlobalMolecules(); i++) { |
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|
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// Get the Node number which has this atom; |
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|
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which_node = info_->getMolToProc(i); |
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|
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if (which_node != masterNode) { //current molecule is in slave node |
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if (potatoes[which_node] + 1 >= MAXTAG) { |
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// The potato was going to exceed the maximum value, |
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// so wrap this processor potato back to 0: |
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|
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potatoes[which_node] = 0; |
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MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, 0, |
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MPI_COMM_WORLD); |
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} |
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|
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myPotato = potatoes[which_node]; |
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|
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//recieve the number of integrableObject in current molecule |
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MPI_Recv(&nCurObj, 1, MPI_INT, which_node, myPotato, |
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MPI_COMM_WORLD, &istatus); |
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myPotato++; |
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|
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for(int l = 0; l < nCurObj; l++) { |
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if (potatoes[which_node] + 2 >= MAXTAG) { |
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// The potato was going to exceed the maximum value, |
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// so wrap this processor potato back to 0: |
| 413 |
|
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potatoes[which_node] = 0; |
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MPI_Send(&potatoes[which_node], 1, MPI_INT, which_node, |
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0, MPI_COMM_WORLD); |
| 417 |
} |
| 418 |
|
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MPI_Recv(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, |
| 420 |
which_node, myPotato, MPI_COMM_WORLD, |
| 421 |
&istatus); |
| 422 |
|
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myPotato++; |
| 424 |
|
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MPI_Recv(atomData, 19, MPI_REALTYPE, which_node, myPotato, |
| 426 |
MPI_COMM_WORLD, &istatus); |
| 427 |
myPotato++; |
| 428 |
|
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MPI_Get_count(&istatus, MPI_REALTYPE, &msgLen); |
| 430 |
|
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if (msgLen == 13 || msgLen == 19) |
| 432 |
isDirectional = 1; |
| 433 |
else |
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isDirectional = 0; |
| 435 |
|
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// If we've survived to here, format the line: |
| 437 |
|
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if (!isDirectional) { |
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sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 440 |
MPIatomTypeString, atomData[0], |
| 441 |
atomData[1], atomData[2], |
| 442 |
atomData[3], atomData[4], |
| 443 |
atomData[5]); |
| 444 |
|
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strcat(writeLine, |
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"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0"); |
| 447 |
} else { |
| 448 |
sprintf(writeLine, |
| 449 |
"%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", |
| 450 |
MPIatomTypeString, |
| 451 |
atomData[0], |
| 452 |
atomData[1], |
| 453 |
atomData[2], |
| 454 |
atomData[3], |
| 455 |
atomData[4], |
| 456 |
atomData[5], |
| 457 |
atomData[6], |
| 458 |
atomData[7], |
| 459 |
atomData[8], |
| 460 |
atomData[9], |
| 461 |
atomData[10], |
| 462 |
atomData[11], |
| 463 |
atomData[12]); |
| 464 |
} |
| 465 |
|
| 466 |
if (needForceVector_) { |
| 467 |
if (!isDirectional) { |
| 468 |
sprintf(writeLine, "\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
| 469 |
atomData[6], |
| 470 |
atomData[7], |
| 471 |
atomData[8], |
| 472 |
atomData[9], |
| 473 |
atomData[10], |
| 474 |
atomData[11]); |
| 475 |
} else { |
| 476 |
sprintf(writeLine, "\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
| 477 |
atomData[13], |
| 478 |
atomData[14], |
| 479 |
atomData[15], |
| 480 |
atomData[16], |
| 481 |
atomData[17], |
| 482 |
atomData[18]); |
| 483 |
} |
| 484 |
} |
| 485 |
|
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os << writeLine << "\n"; |
| 487 |
|
| 488 |
} // end for(int l =0) |
| 489 |
|
| 490 |
potatoes[which_node] = myPotato; |
| 491 |
} else { //master node has current molecule |
| 492 |
|
| 493 |
mol = info_->getMoleculeByGlobalIndex(i); |
| 494 |
|
| 495 |
if (mol == NULL) { |
| 496 |
sprintf(painCave.errMsg, "Molecule not found on node %d!", worldRank); |
| 497 |
painCave.isFatal = 1; |
| 498 |
simError(); |
| 499 |
} |
| 500 |
|
| 501 |
for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
| 502 |
integrableObject = mol->nextIntegrableObject(ii)) { |
| 503 |
|
| 504 |
pos = integrableObject->getPos(); |
| 505 |
vel = integrableObject->getVel(); |
| 506 |
|
| 507 |
atomData[0] = pos[0]; |
| 508 |
atomData[1] = pos[1]; |
| 509 |
atomData[2] = pos[2]; |
| 510 |
|
| 511 |
atomData[3] = vel[0]; |
| 512 |
atomData[4] = vel[1]; |
| 513 |
atomData[5] = vel[2]; |
| 514 |
|
| 515 |
isDirectional = 0; |
| 516 |
|
| 517 |
if (integrableObject->isDirectional()) { |
| 518 |
isDirectional = 1; |
| 519 |
|
| 520 |
q = integrableObject->getQ(); |
| 521 |
ji = integrableObject->getJ(); |
| 522 |
|
| 523 |
for(int j = 0; j < 6; j++) { |
| 524 |
atomData[j] = atomData[j]; |
| 525 |
} |
| 526 |
|
| 527 |
atomData[6] = q[0]; |
| 528 |
atomData[7] = q[1]; |
| 529 |
atomData[8] = q[2]; |
| 530 |
atomData[9] = q[3]; |
| 531 |
|
| 532 |
atomData[10] = ji[0]; |
| 533 |
atomData[11] = ji[1]; |
| 534 |
atomData[12] = ji[2]; |
| 535 |
} |
| 536 |
|
| 537 |
if (needForceVector_) { |
| 538 |
frc = integrableObject->getFrc(); |
| 539 |
trq = integrableObject->getTrq(); |
| 540 |
|
| 541 |
if (!isDirectional) { |
| 542 |
atomData[6] = frc[0]; |
| 543 |
atomData[7] = frc[1]; |
| 544 |
atomData[8] = frc[2]; |
| 545 |
atomData[9] = trq[0]; |
| 546 |
atomData[10] = trq[1]; |
| 547 |
atomData[11] = trq[2]; |
| 548 |
} else { |
| 549 |
atomData[13] = frc[0]; |
| 550 |
atomData[14] = frc[1]; |
| 551 |
atomData[15] = frc[2]; |
| 552 |
atomData[16] = trq[0]; |
| 553 |
atomData[17] = trq[1]; |
| 554 |
atomData[18] = trq[2]; |
| 555 |
} |
| 556 |
} |
| 557 |
|
| 558 |
// If we've survived to here, format the line: |
| 559 |
|
| 560 |
if (!isDirectional) { |
| 561 |
sprintf(writeLine, "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t", |
| 562 |
integrableObject->getType().c_str(), atomData[0], |
| 563 |
atomData[1], atomData[2], |
| 564 |
atomData[3], atomData[4], |
| 565 |
atomData[5]); |
| 566 |
|
| 567 |
strcat(writeLine, |
| 568 |
"0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0"); |
| 569 |
} else { |
| 570 |
sprintf(writeLine, |
| 571 |
"%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", |
| 572 |
integrableObject->getType().c_str(), |
| 573 |
atomData[0], |
| 574 |
atomData[1], |
| 575 |
atomData[2], |
| 576 |
atomData[3], |
| 577 |
atomData[4], |
| 578 |
atomData[5], |
| 579 |
atomData[6], |
| 580 |
atomData[7], |
| 581 |
atomData[8], |
| 582 |
atomData[9], |
| 583 |
atomData[10], |
| 584 |
atomData[11], |
| 585 |
atomData[12]); |
| 586 |
} |
| 587 |
|
| 588 |
if (needForceVector_) { |
| 589 |
if (!isDirectional) { |
| 590 |
sprintf(writeLine, "\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
| 591 |
atomData[6], |
| 592 |
atomData[7], |
| 593 |
atomData[8], |
| 594 |
atomData[9], |
| 595 |
atomData[10], |
| 596 |
atomData[11]); |
| 597 |
} else { |
| 598 |
sprintf(writeLine, "\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf", |
| 599 |
atomData[13], |
| 600 |
atomData[14], |
| 601 |
atomData[15], |
| 602 |
atomData[16], |
| 603 |
atomData[17], |
| 604 |
atomData[18]); |
| 605 |
} |
| 606 |
} |
| 607 |
|
| 608 |
os << writeLine << "\n"; |
| 609 |
|
| 610 |
} //end for(iter = integrableObject.begin()) |
| 611 |
} |
| 612 |
} //end for(i = 0; i < mpiSim->getNmol()) |
| 613 |
|
| 614 |
os.flush(); |
| 615 |
|
| 616 |
sprintf(checkPointMsg, "Sucessfully took a dump.\n"); |
| 617 |
MPIcheckPoint(); |
| 618 |
|
| 619 |
delete [] potatoes; |
| 620 |
} else { |
| 621 |
|
| 622 |
// worldRank != 0, so I'm a remote node. |
| 623 |
|
| 624 |
// Set my magic potato to 0: |
| 625 |
|
| 626 |
myPotato = 0; |
| 627 |
|
| 628 |
for(int i = 0; i < info_->getNGlobalMolecules(); i++) { |
| 629 |
|
| 630 |
// Am I the node which has this integrableObject? |
| 631 |
int whichNode = info_->getMolToProc(i); |
| 632 |
if (whichNode == worldRank) { |
| 633 |
if (myPotato + 1 >= MAXTAG) { |
| 634 |
|
| 635 |
// The potato was going to exceed the maximum value, |
| 636 |
// so wrap this processor potato back to 0 (and block until |
| 637 |
// node 0 says we can go: |
| 638 |
|
| 639 |
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, |
| 640 |
&istatus); |
| 641 |
} |
| 642 |
|
| 643 |
mol = info_->getMoleculeByGlobalIndex(i); |
| 644 |
|
| 645 |
|
| 646 |
nCurObj = mol->getNIntegrableObjects(); |
| 647 |
|
| 648 |
MPI_Send(&nCurObj, 1, MPI_INT, 0, myPotato, MPI_COMM_WORLD); |
| 649 |
myPotato++; |
| 650 |
|
| 651 |
for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; |
| 652 |
integrableObject = mol->nextIntegrableObject(ii)) { |
| 653 |
|
| 654 |
if (myPotato + 2 >= MAXTAG) { |
| 655 |
|
| 656 |
// The potato was going to exceed the maximum value, |
| 657 |
// so wrap this processor potato back to 0 (and block until |
| 658 |
// node 0 says we can go: |
| 659 |
|
| 660 |
MPI_Recv(&myPotato, 1, MPI_INT, 0, 0, MPI_COMM_WORLD, |
| 661 |
&istatus); |
| 662 |
} |
| 663 |
|
| 664 |
pos = integrableObject->getPos(); |
| 665 |
vel = integrableObject->getVel(); |
| 666 |
|
| 667 |
atomData[0] = pos[0]; |
| 668 |
atomData[1] = pos[1]; |
| 669 |
atomData[2] = pos[2]; |
| 670 |
|
| 671 |
atomData[3] = vel[0]; |
| 672 |
atomData[4] = vel[1]; |
| 673 |
atomData[5] = vel[2]; |
| 674 |
|
| 675 |
isDirectional = 0; |
| 676 |
|
| 677 |
if (integrableObject->isDirectional()) { |
| 678 |
isDirectional = 1; |
| 679 |
|
| 680 |
q = integrableObject->getQ(); |
| 681 |
ji = integrableObject->getJ(); |
| 682 |
|
| 683 |
atomData[6] = q[0]; |
| 684 |
atomData[7] = q[1]; |
| 685 |
atomData[8] = q[2]; |
| 686 |
atomData[9] = q[3]; |
| 687 |
|
| 688 |
atomData[10] = ji[0]; |
| 689 |
atomData[11] = ji[1]; |
| 690 |
atomData[12] = ji[2]; |
| 691 |
} |
| 692 |
|
| 693 |
if (needForceVector_) { |
| 694 |
frc = integrableObject->getFrc(); |
| 695 |
trq = integrableObject->getTrq(); |
| 696 |
|
| 697 |
if (!isDirectional) { |
| 698 |
atomData[6] = frc[0]; |
| 699 |
atomData[7] = frc[1]; |
| 700 |
atomData[8] = frc[2]; |
| 701 |
|
| 702 |
atomData[9] = trq[0]; |
| 703 |
atomData[10] = trq[1]; |
| 704 |
atomData[11] = trq[2]; |
| 705 |
} else { |
| 706 |
atomData[13] = frc[0]; |
| 707 |
atomData[14] = frc[1]; |
| 708 |
atomData[15] = frc[2]; |
| 709 |
|
| 710 |
atomData[16] = trq[0]; |
| 711 |
atomData[17] = trq[1]; |
| 712 |
atomData[18] = trq[2]; |
| 713 |
} |
| 714 |
} |
| 715 |
|
| 716 |
strncpy(MPIatomTypeString, integrableObject->getType().c_str(), MINIBUFFERSIZE); |
| 717 |
|
| 718 |
// null terminate the std::string before sending (just in case): |
| 719 |
MPIatomTypeString[MINIBUFFERSIZE - 1] = '\0'; |
| 720 |
|
| 721 |
MPI_Send(MPIatomTypeString, MINIBUFFERSIZE, MPI_CHAR, 0, |
| 722 |
myPotato, MPI_COMM_WORLD); |
| 723 |
|
| 724 |
myPotato++; |
| 725 |
|
| 726 |
if (isDirectional && needForceVector_) { |
| 727 |
MPI_Send(atomData, 19, MPI_REALTYPE, 0, myPotato, |
| 728 |
MPI_COMM_WORLD); |
| 729 |
} else if (isDirectional) { |
| 730 |
MPI_Send(atomData, 13, MPI_REALTYPE, 0, myPotato, |
| 731 |
MPI_COMM_WORLD); |
| 732 |
} else if (needForceVector_) { |
| 733 |
MPI_Send(atomData, 12, MPI_REALTYPE, 0, myPotato, |
| 734 |
MPI_COMM_WORLD); |
| 735 |
} else { |
| 736 |
MPI_Send(atomData, 6, MPI_REALTYPE, 0, myPotato, |
| 737 |
MPI_COMM_WORLD); |
| 738 |
} |
| 739 |
|
| 740 |
myPotato++; |
| 741 |
} |
| 742 |
|
| 743 |
} |
| 744 |
|
| 745 |
} |
| 746 |
sprintf(checkPointMsg, "Sucessfully took a dump.\n"); |
| 747 |
MPIcheckPoint(); |
| 748 |
} |
| 749 |
|
| 750 |
#endif // is_mpi |
| 751 |
|
| 752 |
} |
| 753 |
|
| 754 |
void DumpWriter::writeDump() { |
| 755 |
writeFrame(*dumpFile_); |
| 756 |
} |
| 757 |
|
| 758 |
void DumpWriter::writeEor() { |
| 759 |
std::ostream* eorStream; |
| 760 |
|
| 761 |
#ifdef IS_MPI |
| 762 |
if (worldRank == 0) { |
| 763 |
#endif // is_mpi |
| 764 |
|
| 765 |
eorStream = createOStream(eorFilename_); |
| 766 |
|
| 767 |
#ifdef IS_MPI |
| 768 |
} |
| 769 |
#endif // is_mpi |
| 770 |
|
| 771 |
writeFrame(*eorStream); |
| 772 |
|
| 773 |
#ifdef IS_MPI |
| 774 |
if (worldRank == 0) { |
| 775 |
#endif // is_mpi |
| 776 |
delete eorStream; |
| 777 |
|
| 778 |
#ifdef IS_MPI |
| 779 |
} |
| 780 |
#endif // is_mpi |
| 781 |
|
| 782 |
} |
| 783 |
|
| 784 |
|
| 785 |
void DumpWriter::writeDumpAndEor() { |
| 786 |
std::vector<std::streambuf*> buffers; |
| 787 |
std::ostream* eorStream; |
| 788 |
#ifdef IS_MPI |
| 789 |
if (worldRank == 0) { |
| 790 |
#endif // is_mpi |
| 791 |
|
| 792 |
buffers.push_back(dumpFile_->rdbuf()); |
| 793 |
|
| 794 |
eorStream = createOStream(eorFilename_); |
| 795 |
|
| 796 |
buffers.push_back(eorStream->rdbuf()); |
| 797 |
|
| 798 |
#ifdef IS_MPI |
| 799 |
} |
| 800 |
#endif // is_mpi |
| 801 |
|
| 802 |
TeeBuf tbuf(buffers.begin(), buffers.end()); |
| 803 |
std::ostream os(&tbuf); |
| 804 |
|
| 805 |
writeFrame(os); |
| 806 |
|
| 807 |
#ifdef IS_MPI |
| 808 |
if (worldRank == 0) { |
| 809 |
#endif // is_mpi |
| 810 |
delete eorStream; |
| 811 |
|
| 812 |
#ifdef IS_MPI |
| 813 |
} |
| 814 |
#endif // is_mpi |
| 815 |
|
| 816 |
} |
| 817 |
|
| 818 |
std::ostream* DumpWriter::createOStream(const std::string& filename) { |
| 819 |
|
| 820 |
std::ostream* newOStream; |
| 821 |
#ifdef HAVE_LIBZ |
| 822 |
if (needCompression_) { |
| 823 |
newOStream = new ogzstream(filename.c_str()); |
| 824 |
} else { |
| 825 |
newOStream = new std::ofstream(filename.c_str()); |
| 826 |
} |
| 827 |
#else |
| 828 |
newOStream = new std::ofstream(filename.c_str()); |
| 829 |
#endif |
| 830 |
return newOStream; |
| 831 |
} |
| 832 |
|
| 833 |
}//end namespace oopse |
