--- branches/development/src/io/DumpWriter.cpp 2010/07/09 23:08:25 1465 +++ branches/development/src/io/DumpWriter.cpp 2012/06/10 14:05:02 1752 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "io/DumpWriter.hpp" @@ -58,8 +59,18 @@ namespace OpenMD { : info_(info), filename_(info->getDumpFileName()), eorFilename_(info->getFinalConfigFileName()){ Globals* simParams = info->getSimParams(); - needCompression_ = simParams->getCompressDumpFile(); - needForceVector_ = simParams->getOutputForceVector(); + needCompression_ = simParams->getCompressDumpFile(); + needForceVector_ = simParams->getOutputForceVector(); + needParticlePot_ = simParams->getOutputParticlePotential(); + needFlucQ_ = simParams->getOutputFluctuatingCharges(); + needElectricField_ = simParams->getOutputElectricField(); + + if (needParticlePot_ || needFlucQ_ || needElectricField_) { + doSiteData_ = true; + } else { + doSiteData_ = false; + } + createDumpFile_ = true; #ifdef HAVE_LIBZ if (needCompression_) { @@ -97,8 +108,18 @@ namespace OpenMD { Globals* simParams = info->getSimParams(); eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor"; - needCompression_ = simParams->getCompressDumpFile(); - needForceVector_ = simParams->getOutputForceVector(); + needCompression_ = simParams->getCompressDumpFile(); + needForceVector_ = simParams->getOutputForceVector(); + needParticlePot_ = simParams->getOutputParticlePotential(); + needFlucQ_ = simParams->getOutputFluctuatingCharges(); + needElectricField_ = simParams->getOutputElectricField(); + + if (needParticlePot_ || needFlucQ_ || needElectricField_) { + doSiteData_ = true; + } else { + doSiteData_ = false; + } + createDumpFile_ = true; #ifdef HAVE_LIBZ if (needCompression_) { @@ -136,9 +157,18 @@ namespace OpenMD { Globals* simParams = info->getSimParams(); eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor"; - needCompression_ = simParams->getCompressDumpFile(); - needForceVector_ = simParams->getOutputForceVector(); - + needCompression_ = simParams->getCompressDumpFile(); + needForceVector_ = simParams->getOutputForceVector(); + needParticlePot_ = simParams->getOutputParticlePotential(); + needFlucQ_ = simParams->getOutputFluctuatingCharges(); + needElectricField_ = simParams->getOutputElectricField(); + + if (needParticlePot_ || needFlucQ_ || needElectricField_) { + doSiteData_ = true; + } else { + doSiteData_ = false; + } + #ifdef HAVE_LIBZ if (needCompression_) { filename_ += ".gz"; @@ -272,6 +302,8 @@ namespace OpenMD { StuntDouble* integrableObject; SimInfo::MoleculeIterator mi; Molecule::IntegrableObjectIterator ii; + RigidBody::AtomIterator ai; + Atom* atom; #ifndef IS_MPI os << " \n"; @@ -289,7 +321,32 @@ namespace OpenMD { } } os << " \n"; - + + if (doSiteData_) { + os << " \n"; + for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { + + for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL; + integrableObject = mol->nextIntegrableObject(ii)) { + + int ioIndex = integrableObject->getGlobalIntegrableObjectIndex(); + // do one for the IO itself + os << prepareSiteLine(integrableObject, ioIndex, 0); + + if (integrableObject->isRigidBody()) { + + RigidBody* rb = static_cast(integrableObject); + int siteIndex = 0; + for (atom = rb->beginAtom(ai); atom != NULL; + atom = rb->nextAtom(ai)) { + os << prepareSiteLine(atom, ioIndex, siteIndex); + siteIndex++; + } + } + } + } + os << " \n"; + } os << " \n"; os.flush(); @@ -306,7 +363,8 @@ namespace OpenMD { } const int masterNode = 0; - + int nProc; + MPI_Comm_size(MPI_COMM_WORLD, &nProc); if (worldRank == masterNode) { os << " \n"; writeFrameProperties(os, info_->getSnapshotManager()->getCurrentSnapshot()); @@ -314,13 +372,12 @@ namespace OpenMD { os << buffer; - int nProc; - MPI_Comm_size(MPI_COMM_WORLD, &nProc); for (int i = 1; i < nProc; ++i) { // receive the length of the string buffer that was // prepared by processor i + MPI_Bcast(&i, 1, MPI_INT,masterNode,MPI_COMM_WORLD); int recvLength; MPI_Recv(&recvLength, 1, MPI_INT, i, 0, MPI_COMM_WORLD, &istatus); char* recvBuffer = new char[recvLength]; @@ -337,8 +394,14 @@ namespace OpenMD { os.flush(); } else { int sendBufferLength = buffer.size() + 1; - MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); - MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD); + int myturn = 0; + for (int i = 1; i < nProc; ++i){ + MPI_Bcast(&myturn,1, MPI_INT,masterNode,MPI_COMM_WORLD); + if (myturn == worldRank){ + MPI_Send(&sendBufferLength, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); + MPI_Send((void *)buffer.c_str(), sendBufferLength, MPI_CHAR, masterNode, 0, MPI_COMM_WORLD); + } + } } #endif // is_mpi @@ -420,10 +483,7 @@ namespace OpenMD { if (needForceVector_) { type += "f"; - Vector3d frc; - - frc = integrableObject->getFrc(); - + Vector3d frc = integrableObject->getFrc(); if (isinf(frc[0]) || isnan(frc[0]) || isinf(frc[1]) || isnan(frc[1]) || isinf(frc[2]) || isnan(frc[2]) ) { @@ -439,10 +499,7 @@ namespace OpenMD { if (integrableObject->isDirectional()) { type += "t"; - Vector3d trq; - - trq = integrableObject->getTrq(); - + Vector3d trq = integrableObject->getTrq(); if (isinf(trq[0]) || isnan(trq[0]) || isinf(trq[1]) || isnan(trq[1]) || isinf(trq[2]) || isnan(trq[2]) ) { @@ -451,18 +508,109 @@ namespace OpenMD { " for object %d", index); painCave.isFatal = 1; simError(); - } - + } sprintf(tempBuffer, " %13e %13e %13e", trq[0], trq[1], trq[2]); line += tempBuffer; } } - + sprintf(tempBuffer, "%10d %7s %s\n", index, type.c_str(), line.c_str()); return std::string(tempBuffer); } + std::string DumpWriter::prepareSiteLine(StuntDouble* integrableObject, int ioIndex, int siteIndex) { + + + std::string id; + std::string type; + std::string line; + char tempBuffer[4096]; + + if (integrableObject->isRigidBody()) { + sprintf(tempBuffer, "%10d ", ioIndex); + id = std::string(tempBuffer); + } else { + sprintf(tempBuffer, "%10d %10d", ioIndex, siteIndex); + id = std::string(tempBuffer); + } + + if (needFlucQ_) { + type += "cw"; + RealType fqPos = integrableObject->getFlucQPos(); + if (isinf(fqPos) || isnan(fqPos) ) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the" + " fluctuating charge for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e ", fqPos); + line += tempBuffer; + + RealType fqVel = integrableObject->getFlucQVel(); + if (isinf(fqVel) || isnan(fqVel) ) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the" + " fluctuating charge velocity for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e ", fqVel); + line += tempBuffer; + + if (needForceVector_) { + type += "g"; + RealType fqFrc = integrableObject->getFlucQFrc(); + if (isinf(fqFrc) || isnan(fqFrc) ) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the" + " fluctuating charge force for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e ", fqFrc); + line += tempBuffer; + } + } + + if (needElectricField_) { + type += "e"; + Vector3d eField= integrableObject->getElectricField(); + if (isinf(eField[0]) || isnan(eField[0]) || + isinf(eField[1]) || isnan(eField[1]) || + isinf(eField[2]) || isnan(eField[2]) ) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the electric" + " field for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e %13e %13e", + eField[0], eField[1], eField[2]); + line += tempBuffer; + } + + + if (needParticlePot_) { + type += "u"; + RealType particlePot = integrableObject->getParticlePot(); + if (isinf(particlePot) || isnan(particlePot)) { + sprintf( painCave.errMsg, + "DumpWriter detected a numerical error writing the particle " + " potential for object %s", id.c_str()); + painCave.isFatal = 1; + simError(); + } + sprintf(tempBuffer, " %13e", particlePot); + line += tempBuffer; + } + + + sprintf(tempBuffer, "%s %7s %s\n", id.c_str(), type.c_str(), line.c_str()); + return std::string(tempBuffer); + } + void DumpWriter::writeDump() { writeFrame(*dumpFile_); } @@ -540,7 +688,7 @@ namespace OpenMD { newOStream = new std::ofstream(filename.c_str()); #endif //write out MetaData first - (*newOStream) << "" << std::endl; + (*newOStream) << "" << std::endl; (*newOStream) << " " << std::endl; (*newOStream) << info_->getRawMetaData(); (*newOStream) << " " << std::endl;