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Full-Text Articles in Physical Sciences and Mathematics
Pattern Mining And Events Discovery In Molecular Dynamics Simulations Data, Shobhit Sandesh Shakya
Pattern Mining And Events Discovery In Molecular Dynamics Simulations Data, Shobhit Sandesh Shakya
LSU Doctoral Dissertations
Molecular dynamics simulation method is widely used to calculate and understand a wide range of properties of materials. A lot of research efforts have been focused on simulation techniques but relatively fewer works are done on methods for analyzing the simulation results. Large-scale simulations usually generate massive amounts of data, which make manual analysis infeasible, particularly when it is necessary to look into the details of the simulation results. In this dissertation, we propose a system that uses computational method to automatically perform analysis of simulation data, which represent atomic position-time series. The system identifies, in an automated fashion, the …
A Hybrid Framework Of Iterative Mapreduce And Mpi For Molecular Dynamics Applications, Shuju Bai
A Hybrid Framework Of Iterative Mapreduce And Mpi For Molecular Dynamics Applications, Shuju Bai
LSU Doctoral Dissertations
Developing platforms for large scale data processing has been a great interest to scientists. Hadoop is a widely used computational platform which is a fault-tolerant distributed system for data storage due to HDFS (Hadoop Distributed File System) and performs fault-tolerant distributed data processing in parallel due to MapReduce framework. It is quite often that actual computations require multiple MapReduce cycles, which needs chained MapReduce jobs. However, Design by Hadoop is poor in addressing problems with iterative structures. In many iterative problems, some invariant data is required by every MapReduce cycle. The same data is uploaded to Hadoop file system in …
Visualization Of Time-Varying Data From Atomistic Simulations And Computational Fluid Dynamics, Bidur Bohara
Visualization Of Time-Varying Data From Atomistic Simulations And Computational Fluid Dynamics, Bidur Bohara
LSU Doctoral Dissertations
Time-varying data from simulations of dynamical systems are rich in spatio-temporal information. A key challenge is how to analyze such data for extracting useful information from the data and displaying spatially evolving features in the space-time domain of interest. We develop/implement multiple approaches toward visualization-based analysis of time-varying data obtained from two common types of dynamical simulations: molecular dynamics (MD) and computational fluid dynamics (CFD). We also make application case studies. Parallel first-principles molecular dynamics simulations produce massive amounts of time-varying three-dimensional scattered data representing atomic (molecular) configurations for material system being simulated. Rendering the atomic position-time series along with …
Space-Time Multiresolution Approach To Atomistic Visualization, Dipesh Bhattarai
Space-Time Multiresolution Approach To Atomistic Visualization, Dipesh Bhattarai
LSU Doctoral Dissertations
Time-varying three-dimensional positional atomistic data are rich in spatial and temporal information. The problem is to understand them. This work offers multiple approaches that enable such understanding. An interactive atomistic visualization system is developed integrating complex analyses with visualization to present the data on space-time multiresolution basis facilitating the information extraction and generate understanding. This work also shows the usefulness of such an integrated approach. The information obtained from the analyses represents the system at multiple length and time scales. Radial distribution function (RDF) provides a complete average spatial map of the distribution of the atoms in the system which …