PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations
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Soft errors have become one of the major concerns for the error resilience of HPC applications, as those errors can cause HPC applications to generate serious outcomes such as Silent Data Corruptions (SDCs). A large body of approaches has been proposed to analyze the resilience of HPC applications. However, existing studies rarely address the challenges of the analysis result perception. Specifically, resilience analysis techniques often produce a massive volume of unstructured data, making it difficult for programmers to conduct the resilience analysis due to non-intuitive raw data. Furthermore, different analysis models produce diverse results with multiple levels of details, which may create hurdles to compare and explore the resilience of HPC program execution. To this end, we present VISILIENCE, an interactive VISual resILIENCE analysis framework to allow programmers to facilitate the resilience analysis of HPC applications. In particular, VISILIENCE leverages an effective visualization approach Control Flow Graph (CFG) to present a function execution. In addition, three widely-used models for resilience analysis (i.e., Y-Branch, IPAS, and TRIDENT) are seamlessly embedded into the framework for resilience analysis and result comparison. Multiple case studies have been conducted to demonstrate the effectiveness of our proposed framework VISILIENCE.
Understanding and tuning the performance of extreme-scale parallel computing systems demands a streaming approach due to the computational cost of applying offline algorithms to vast amounts of performance log data. Analyzing large streaming data is challenging because the rate of receiving data and limited time to comprehend data make it difficult for the analysts to sufficiently examine the data without missing important changes or patterns. To support streaming data analysis, we introduce a visual analytic framework comprising of three modules: data management, analysis, and interactive visualization. The data management module collects various computing and communication performance metrics from the monitored system using streaming data processing techniques and feeds the data to the other two modules. The analysis module automatically identifies important changes and patterns at the required latency. In particular, we introduce a set of online and progressive analysis methods for not only controlling the computational costs but also helping analysts better follow the critical aspects of the analysis results. Finally, the interactive visualization module provides the analysts with a coherent view of the changes and patterns in the continuously captured performance data. Through a multi-faceted case study on performance analysis of parallel discrete-event simulation, we demonstrate the effectiveness of our framework for identifying bottlenecks and locating outliers.
Smuggling of nuclear and radiological material is a complex problem that will need to be analyzed from a variety of angles in order to effectively combat something so rare, yet so hazardous. One crucial tool in the effort to detect and deter smuggling of rad/nuc materials is the radiation portal monitor (RPM)—machines that scan passengers at airports, vehicles and trains at border crossings, and shipping containers at ports throughout the world. While data from RPMs are regularly analyzed at the individual lane level to ensure monitor health and good operation, aggregate analysis of the data has not gone far beyond summary statistics such as number of occupancies and alarm rates. In particular, there are opportunities to carry out interactive exploratory data analysis with the help of tools like the R package Shiny and methods that lend themselves to the visual display of spatiotemporal correlations such as spatial PCA and detrended cross-correlation analysis. By doing so, we discover interesting spatiotemporal patterns in the data that point to specific events or anomalous moments in time that warrant further analysis.
Orbit determination requires iterative analysis with the goal of converging on as accurate of a solution as possible, a process that can be time and labor intensive. To increase the efficiency of this analysis, we provide a diagnostic tool capable of comprehensively displaying multiple orbit determination solutions by leveraging data visualization techniques. This work details the design and visualization decisions made in the creation of the Orbit Determination Dashboard, a tool aimed at giving users an interactive workspace for understanding how changes to input parameters of orbit determination models affect their solutions.
Observational data are essential for Earth science research and applications. Traditional ground-based observations suffer from many limitations (e.g. costly deployment). As a result, data are often sparse and inconsistent, especially over vast oceans that cover nearly 71% of the Earth's surface, and for remote continents. Precipitation is one of the important physical parameters in the global hydrological cycle and other disciplines. Each year, severe floods and droughts happen in different parts of the world and cause significant damage to the economy, as well as human casualties (e.g. Hurricane Katrina, the Dust Bowl). Accurate and timely precipitation observations and predictions are important for research and applications. However, ground-based precipitation observations are quite limited, especially in remote and mountainous regions. Since the satellite era began, satellite-based precipitation products have gained popularity in Earth science research, applications, and education. Accessing satellite products can be a daunting task to many users, especially those who do not have prior experience or knowledge with satellite data. Recognizing this obstacle, the NASA Goddard Earth Sciences and Data and Information Services Center (GES DISC), home to data archives for the NASA-JAXA Tropical Rainfall Measuring Mission (TRMM) and Global Precipitation Measurement (GPM), has developed data services including an online visualization and analysis tool, Giovanni (the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure), enabling users at different levels to access, explore, and evaluate NASA satellite-based data products without downloading either data and software, or requiring coding. Currently, global and regional precipitation products from different satellite missions (TRMM, GPM) and projects (e.g. the Modern Era Retrospective-analysis for Research and Applications Version 2 (MERRA-2), and the North American Land Data Assimilation System (NLDAS)), ranging from half-hourly to monthly temporal resolution, are available in Giovanni. There are over 1900 variables in Giovanni, covering measurements in precipitation, hydrology, atmospheric dynamics, atmospheric chemistry, etc. In this poster presentation, we will provide a live demonstration of Giovanni and its latest development, including precipitation-related variables, and new basic features such as polar projections. The session will also provide a Q&A opportunity for attendees.
Scientific data analysis is an inherently exploratory process that requires flexible human interaction with data visualization and anal- ysis tools. In this paper, we describe challenges in neutron scattering data analysis and present our approach for allowing more effective human interaction. In addition to multi-touch enabled data visualiza- tion techniques, we describe color scale enhancements, layouts, and visual analytics approaches for 3D volume slicing. Since challenges in neutron science are echoed in most scientific fields, we generalize the project objective and present a case for bridging the gap between the latest advances in interactive data visualization and practical scientific scenarios where new critical knowledge is buried in large volumes of complex data.
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Saturn’s moons are the focus of two new online visualization and analysis tools produced by NASA. The Solar System Treks family of online portals provides a suite of interactive visualization and analysis tools. These enable mission planners, lunar scientists, engineers, students, and the general public to access mapped data products from past and current missions for a growing number of planetary bodies. They integrate data from a variety of instruments aboard a number of missions. This presentation will introduce two new portals in the Solar System Trek suite. Titan Trek highlights Saturn’s largest moon, and IcyMoons Trek features a number of Saturn’s other moons as studied by the Cassini mission.
Innovative Interactive 3D Slice Visualization Tool: Bridging Accessibility, Insight, and Immersive Analysis for Complex Data Exploration
Many scientific communities have adopted community-based models that integrate multiple components to simulate whole system dynamics. The community software projects’ complexity, stems from the integration of multiple individual software components that were developed under different application requirements and various machine architectures, has become a challenge for effective software system understanding and continuous software development. The paper presents an integrated software toolkit called X-ray Software Scanner (in abbreviation, XScan) for a better understanding of large-scale community-based scientific codes. Our software tool provides support to quickly summarize the overall information of scientific codes, including the number of lines of code, programming languages, external library dependencies, as well as architecture-dependent parallel software features. The XScan toolkit also realizes a static software analysis component to collect detailed structural information and provides an interactive visualization and analysis of the functions. We use a large-scale community-based Earth System Model to demonstrate the workflow, functions and visualization of the toolkit. We also discuss the application of advanced graph analytics techniques to assist software modular design and component refactoring.
The portals of NASA's Solar System Trek Project (SSTP) provide web-based suites of interactive visualization and analysis tools enabling mission planners, planetary scientists, students, and the general public to explore planetary surfaces as seen through the eyes of many different instruments aboard a wide range of spacecraft. The portals present a vast collection of mapped data products from past and current missions for a growing number of planetary bodies. As web-based toolsets, the portals do not require users to purchase or install any software beyond current web browsers. They feature a common user interface and are available through a single integrated website at https://trek.nasa.gov. This presentation will highlight 4 portals focusing on small bodies. We will provide an overview of established portals for (1) Ceres and (4) Vesta, and present the early capabilities for new portals being introduced for (162173) Ryugu and (101955) Bennu.
As simulations grow in scale, the need for in situ analysis methods to handle the large data produced grows correspondingly. One desirable approach to in situ visualization is in transit visualization. By decoupling the simulation and visualization code, in transit approaches alleviate common difficulties with regard to the scalability of the analysis, ease of integration, usability, and impact on the simulation. We present libIS, a lightweight, flexible library which lowers the bar for using in transit visualization. Our library works on the concept of abstract regions of space containing data, which are transferred from the simulation to the visualization clients upon request, using a client-server model. We also provide a SENSEI analysis adaptor, which allows for transparent deployment of in transit visualization. We demonstrate the flexibility of our approach on batch analysis and interactive visualization use cases on different HPC resources.
Studies have indicated that land cover and use changes in Northern Eurasia influence global climate system. However, the procedures are not fully understood and it is challenging to understand the interactions between the land changes in this region and the global climate. Having integrated data collections form multiple disciplines are important for studies of climate and environmental changes. Remote sensed and model data are particularly important die to sparse in situ measurements in many Eurasia regions especially in Siberia. The NASA GES DISC (Goddard Earth Sciences Data and Information Services Center) NEESPI data portal has generated infrastructure to provide satellite remote sensing and numerical model data for atmospheric, land surface, and cryosphere. Data searching, subsetting, and downloading functions are available. ONe useful tool is the Web-based online data analysis and visualization system, Giovanni (Goddard Interactive Online Visualization ANd aNalysis Infrastructure), which allows scientists to assess easily the state and dynamics of terrestrial ecosystems in Northern Eurasia and their interactions with global climate system. Recently, we have created a metadata database prototype to expand the NASA NEESPI data portal for providing a venue for NEESPI scientists fo find the desired data easily and leveraging data sharing within NEESPI projects. The database provides product level information. The desired data can be found through navigation and free text search and narrowed down by filtering with a number of constraints. In addition, we have developed a Web Map Service (WMS) prototype to allow access data and images from difference data resources.
Many research and development activities for scientific data analysis have focused on scalability challenges and data-driven features. Conversely, data visualization that focus on models requiring human interaction rarely involve practical and largescale scientific data analysis. Therefore, a gap exists between interactive data visualization and scientific data analysis applications. In this paper, we present a design study of interactive data visualization to support scientists who visually analyze data from neutron scattering experiments. This study was conducted in multiple phases: 1) problem characterization; 2) initial design and formative evaluation; and 3) iterative design. We characterize the problems and the design requirements for the analysis of the specific physical science data. We discuss the design, development, evaluation of our visual analytics tool and as well as our iterative developments with physical scientists. We show how to bridge the gap between the two disciplines uncovering new potential to solve their challenges in this design study. We focus on a specific challenge, finding an optimal color mapping, which plays a critical role in neutron scattering science and is broadly applicable to other scientific domains. To address the challenge, we propose two interactive visualization techniques: a dynamic color scale bar (DCSB) and a multi-scale histogram (MSH).
The Spectral Image Processing System (SIPS) is a software package developed by the Center for the Study of Earth from Space (CSES) at the University of Colorado, Boulder, in response to a perceived need to provide integrated tools for analysis of imaging spectrometer data both spectrally and spatially. SIPS was specifically designed to deal with data from the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) and the High Resolution Imaging Spectrometer (HIRIS), but was tested with other datasets including the Geophysical and Environmental Research Imaging Spectrometer (GERIS), GEOSCAN images, and Landsat TM. SIPS was developed using the 'Interactive Data Language' (IDL). It takes advantage of high speed disk access and fast processors running under the UNIX operating system to provide rapid analysis of entire imaging spectrometer datasets. SIPS allows analysis of single or multiple imaging spectrometer data segments at full spatial and spectral resolution. It also allows visualization and interactive analysis of image cubes derived from quantitative analysis procedures such as absorption band characterization and spectral unmixing. SIPS consists of three modules: SIPS Utilities, SIPS_View, and SIPS Analysis. SIPS version 1.1 is described below.
We address in this paper data management techniques for efficiently retrieving requested subsets of large datasets stored on mass storage devices. This problem represents a major bottleneck that can negate the benefits of fast networks, because the time to access a subset from a large dataset stored on a mass storage system is much greater that the time to transmit that subset over a network. This paper focuses on very large spatial and temporal datasets generated by simulation programs in the area of climate modeling, but the techniques developed can be applied to other applications that deal with large multidimensional datasets. The main requirement we have addressed is the efficient access of subsets of information contained within much larger datasets, for the purpose of analysis and interactive visualization. We have developed data partitioning techniques that partition datasets into 'clusters' based on analysis of data access patterns and storage device characteristics. The goal is to minimize the number of clusters read from mass storage systems when subsets are requested. We emphasize in this paper proposed enhancements to current storage server protocols to permit control over physical placement of data on storage devices. We also discuss in some detail the aspects of the interface between the application programs and the mass storage system, as well as a workbench to help scientists to design the best reorganization of a dataset for anticipated access patterns.