03846nam 22007575 450 991029924420332120250609110758.03-319-17148-810.1007/978-3-319-17148-7(CKB)3710000000379667(EBL)2095391(SSID)ssj0001465279(PQKBManifestationID)11903548(PQKBTitleCode)TC0001465279(PQKBWorkID)11470763(PQKB)10629302(DE-He213)978-3-319-17148-7(MiAaPQ)EBC2095391(PPN)184890446(MiAaPQ)EBC3109238(EXLCZ)99371000000037966720150330d2015 u| 0engur|n|---|||||txtccrSupercomputing for Molecular Dynamics Simulations Handling Multi-Trillion Particles in Nanofluidics /by Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz1st ed. 2015.Cham :Springer International Publishing :Imprint: Springer,2015.1 online resource (83 p.)SpringerBriefs in Computer Science,2191-5768Description based upon print version of record.3-319-17147-X Includes bibliographical references at the end of each chapters.Introduction -- Molecular Dynamics Simulation -- Parallelization of MD Algorithms and Load Balancing -- Efficient Implementation of the Force Calculation in MD Simulations -- Experiments -- Conclusion.This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.SpringerBriefs in Computer Science,2191-5768Computer system failuresComputer simulationFluid mechanicsComputers, Special purposeSystem Performance and Evaluationhttps://scigraph.springernature.com/ontologies/product-market-codes/I13049Simulation and Modelinghttps://scigraph.springernature.com/ontologies/product-market-codes/I19000Engineering Fluid Dynamicshttps://scigraph.springernature.com/ontologies/product-market-codes/T15044Special Purpose and Application-Based Systemshttps://scigraph.springernature.com/ontologies/product-market-codes/I13030Computer system failures.Computer simulation.Fluid mechanics.Computers, Special purpose.System Performance and Evaluation.Simulation and Modeling.Engineering Fluid Dynamics.Special Purpose and Application-Based Systems.004Heinecke Alexanderauthttp://id.loc.gov/vocabulary/relators/aut1061027Eckhardt Wolfgangauthttp://id.loc.gov/vocabulary/relators/autHorsch Martinauthttp://id.loc.gov/vocabulary/relators/autBungartz Hans-Joachimauthttp://id.loc.gov/vocabulary/relators/autMiAaPQMiAaPQMiAaPQBOOK9910299244203321Supercomputing for Molecular Dynamics Simulations2517189UNINA