Publications

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This document describes how to obtain, install, use, and enjoy a better life with OVIS version 3.2. The OVIS project targets scalable, real-time analysis of very large data sets. We characterize the behaviors of elements and aggregations of elements (e.g., across space and time) in data sets in order to detect meaningful conditions and anomalous behaviors. We are particularly interested in determining anomalous behaviors that can be used as advance indicators of significant events of which notification can be made or upon which action can be taken or invoked. The OVIS open source tool (BSD license) is available for download at ovis.ca.sandia.gov. While we intend for it to support a variety of application domains, the OVIS tool was initially developed for, and continues to be primarily tuned for, the investigation of High Performance Compute (HPC) cluster system health. In this application it is intended to be both a system administrator tool for monitoring and a system engineer tool for exploring the system state in depth. OVIS 3.2 provides a variety of statistical tools for examining the behavior of elements in a cluster (e.g., nodes, racks) and associated resources (e.g., storage appliances and network switches). It provides an interactive 3-D physical view in which the cluster elements can be colored by raw or derived element values (e.g., temperatures, memory errors). The visual display allows the user to easily determine abnormal or outlier behaviors. Additionally, it provides search capabilities for certain scheduler logs. The OVIS capabilities were designed to be highly interactive - for example, the job search may drive an analysis which in turn may drive the user generation of a derived value which would then be examined on the physical display. The OVIS project envisions the capabilities of its tools applied to compute cluster monitoring. In the future, integration with the scheduler or resource manager will be included in a release to enable intelligent resource utilization. For example, nodes that are deemed less healthy (i.e., nodes that exhibit outlier behavior with respect to some set of variables shown to be correlated with future failure) can be discovered and assigned to shorter duration or less important jobs. Further, HPC applications with fault-tolerant capabilities would respond to changes in resource health and other OVIS notifications as needed, rather than undertaking preventative measures (e.g. checkpointing) at regular intervals unnecessarily.

Effective failure prediction and mitigation strategies in high-performance computing systems could provide huge gains in resilience of tightly coupled large-scale scientific codes. These gains would come from prediction-directed process migration and resource servicing, intelligent resource allocation, and checkpointing driven by failure predictors rather than at regular intervals based on nominal mean time to failure. Given probabilistic associations of outlier behavior in hardware-related metrics with eventual failure in hardware, system software, and/or applications, this paper explores approaches for quantifying the effects of prediction and mitigation strategies and demonstrates these using actual production system data. We describe contextrelevant methodologies for determining the accuracy and cost-benefit of predictors. © 2010 IEEE.

As scientific computing users migrate to petaflop platforms that promise to generate multi-terabyte datasets, there is a growing need in the community to be able to embed sophisticated analysis algorithms in the computing platforms' storage systems. Data Warehouse Appliances (DWAs) are attractive for this work, due to their ability to store and process massive datasets efficiently. While DWAs have been utilized effectively in data-mining and informatics applications, they remain largely unproven in scientific workloads. In this paper we present our experiences in adapting two mesh analysis algorithms to function on five different DWA architectures: two Netezza database appliances, an XtremeData dbX database, a LexisNexis DAS, and multiple Hadoop MapReduce clusters. The main contribution of this work is insight into the differences between these DWAs from a user's perspective. In addition, we present performance measurements for ten DWA systems to help understand the impact of different architectural trade-offs in these systems.

As HPC systems grow in size and complexity, diagnosing problems and understanding system behavior, including failure modes, becomes increasingly difficult and time consuming. At Sandia National Laboratories we have developed a tool, OVIS, to facilitate large scale HPC system understanding. OVIS incorporates an intuitive graphical user interface, an extensive and extendable data analysis suite, and a 3-D visualization engine that allows visual inspection of both raw and derived data on a geometrically correct representation of a HPC system. This talk will cover system instrumentation, data collection (including log files and the complications of meaningful parsing), analysis, visualization of both raw and derived information, and how data can be combined to increase system understanding and efficiency.

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This report summarizes the current statistical analysis capability of OVIS and how it works in conjunction with the OVIS data readers and interpolators. It also documents how to extend these capabilities. OVIS is a tool for parallel statistical analysis of sensor data to improve system reliability. Parallelism is achieved using a distributed data model: many sensors on similar components (metaphorically sheep) insert measurements into a series of databases on computers reserved for analyzing the measurements (metaphorically shepherds). Each shepherd node then processes the sheep data stored locally and the results are aggregated across all shepherds. OVIS uses the Visualization Tool Kit (VTK) statistics algorithm class hierarchy to perform analysis of each process's data but avoids VTK's model aggregation stage which uses the Message Passing Interface (MPI); this is because if a single process in an MPI job fails, the entire job will fail. Instead, OVIS uses asynchronous database replication to aggregate statistical models. OVIS has several additional features beyond those present in VTK that, first, accommodate its particular data format and, second, improve the memory and speed of the statistical analyses. First, because many statistical algorithms are multivariate in nature and sensor data is typically univariate, interpolation of data is required to provide simultaneous observations of metrics. Note that in this report, we will refer to a single value obtained from a sensor as a measurement while a collection of multiple sensor values simultaneously present in the system is an observation. A base class for interpolation is provided that abstracts the operation of converting multiple sensor measurements into simultaneous observations. A concrete implementation is provided that performs piecewise constant temporal interpolation of multiple metrics across a single component. Secondly, because calculations may summarize data too large to fit in memory OVIS analyses batches of observations at a time and aggregates these intermediate intra-process models as it goes before storing the final model for inter-process aggregation via database replication. This reduces the memory footprint of the analysis, interpolation, and the database client and server query processing. This also interleaves processing with the disk I/O required to fetch data from the database - also improving speed. This report documents how OVIS performs analyses and how to create additional analysis components that fetch measurements from the database, perform interpolation, or perform operations on streamed observations (such as model updates or assessments). The rest of this section outlines the OVIS analysis algorithm and is followed by sections specific to each subtask. Note that we are limiting our discussion for now to the creation of a model from a set of measurements, and not including the assessment of observations using a model. The same framework can be used for assessment but that use case is not detailed in this report.

As scientific computing users migrate to petaflop platforms that promise to generate multi-terabyte datasets, there is a growing need in the community to be able to embed sophisticated data analysis algorithms in the storage systems for the computing platforms. Data Warehouse Appliances (DWAs) are an attractive option for this work, due to their ability to process massive datasets efficiently. While DWAs have been proven effective in data mining and informatics applications, there are relatively few examples of how DWAs can be integrated into the scientific computing workflow. In this paper we present our experiences in adapting two mesh analysis algorithms to function on two different DWAs: a SQL-based Netezza database appliance and a Map/Reduce-based Hadoop cluster. The main contribution of this work is insight into the differences between the two platforms' programming environments. In addition, we present performance measurements for entry-level DWAs to help provide a first-order comparison of the hardware. © 2010 IEEE.

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The ability to predict impending failures (hardware or software) on large scale high performance compute (HPC) platforms, augmented by checkpoint mechanisms could drastically increase the scalability of applications and efficiency of platforms. In this paper we present our findings and methodologies employed to date in our search for reliable, advance indicators of failures on a 288 node, 4608 core, Opteron based cluster in production use at Sandia National Laboratories. In support of this effort we have deployed OVIS, a Sandia-developed scalable HPC monitoring, analysis, and visualization tool designed for this purpose. We demonstrate that for a particular error case, statistical analysis using OVIS would enable advanced warning of cluster problems on timescales that would enable application and system administrator response in advance of errors, subsequent system error log reporting, and job failures. This is significant as the utility of detecting such indicators depends on how far in advance of failure they can be recognized and how reliable they are. Copyright 2009 ACM.

Using the cloud computing paradigm, a host of companies promise to make huge compute resources available to users on a pay-as-you-go basis. These resources can be configured on the fly to provide the hardware and operating system of choice to the customer on a large scale. While the current target market for these resources in the commercial space is web development/hosting, this model has the lure of savings of ownership, operation, and maintenance costs, and thus sounds like an attractive solution for people who currently invest millions to hundreds of millions of dollars annually on High Performance Computing (HPC) platforms in order to support large-scale scientific simulation codes. Given the current interconnect bandwidth and topologies utilized in these commercial offerings, however, the only current viable market in HPC would be small-memoryfootprint embarrassingly parallel or loosely coupled applications, which inherently require little to no inter-processor communication. While providing the appropriate resources (bandwidth, latency, memory, etc.) for the HPC community would increase the potential to enable HPC in cloud environments, this would not address the need for scalability and reliability, crucial to HPC applications. Providing for these needs is particularly difficult in commercial cloud offerings where the number of virtual resources can far outstrip the number of physical resources, the resources are shared among many users, and the resources may be heterogeneous. Advanced resource monitoring, analysis, and configuration tools can help address these issues, since they bring the ability to dynamically provide and respond to information about the platform and application state and would enable more appropriate, efficient, and flexible use of the resources key to enabling HPC. Additionally such tools could be of benefit to non-HPC cloud providers, users, and applications by providing more efficient resource utilization in general. © 2009 IEEE.

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This document describes how to obtain, install, use, and enjoy a better life with OVIS version 2.0. The OVIS project targets scalable, real-time analysis of very large data sets. We characterize the behaviors of elements and aggregations of elements (e.g., across space and time) in data sets in order to detect anomalous behaviors. We are particularly interested in determining anomalous behaviors that can be used as advance indicators of significant events of which notification can be made or upon which action can be taken or invoked. The OVIS open source tool (BSD license) is available for download at ovis.ca.sandia.gov. While we intend for it to support a variety of application domains, the OVIS tool was initially developed for, and continues to be primarily tuned for, the investigation of High Performance Compute (HPC) cluster system health. In this application it is intended to be both a system administrator tool for monitoring and a system engineer tool for exploring the system state in depth. OVIS 2.0 provides a variety of statistical tools for examining the behavior of elements in a cluster (e.g., nodes, racks) and associated resources (e.g., storage appliances and network switches). It calculates and reports model values and outliers relative to those models. Additionally, it provides an interactive 3D physical view in which the cluster elements can be colored by raw element values (e.g., temperatures, memory errors) or by the comparison of those values to a given model. The analysis tools and the visual display allow the user to easily determine abnormal or outlier behaviors. The OVIS project envisions the OVIS tool, when applied to compute cluster monitoring, to be used in conjunction with the scheduler or resource manager in order to enable intelligent resource utilization. For example, nodes that are deemed less healthy, that is, nodes that exhibit outlier behavior in some variable, or set of variables, that has shown to be correlated with future failure, can be discovered and assigned to shorter duration or less important jobs. Further, applications with fault-tolerant capabilities can invoke those mechanisms on demand, based upon notification of a node exhibiting impending failure conditions, rather than performing such mechanisms (e.g. checkpointing) at regular intervals unnecessarily.

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This report summarizes existing statistical engines in VTK/Titan and presents the recently parallelized multi-correlative and principal component analysis engines. It is a sequel to [PT08] which studied the parallel descriptive and correlative engines. The ease of use of these parallel engines is illustrated by the means of C++ code snippets. Furthermore, this report justifies the design of these engines with parallel scalability in mind; then, this theoretical property is verified with test runs that demonstrate optimal parallel speed-up with up to 200 processors.

Today, carbon-rich fossil fuels, primarily oil, coal and natural gas, provide 85% of the energy consumed in the United States. The release of greenhouse gases from these fuels has spurred research into alternative, non-fossil energy sources. Lignocellulosic biomass is renewable resource that is carbon-neutral, and can provide a raw material for alternative transportation fuels. Plant-derived biomass contains cellulose, which is difficult to convert to monomeric sugars for production of fuels. The development of cost-effective and energy-efficient processes to transform the cellulosic content of biomass into fuels is hampered by significant roadblocks, including the lack of specifically developed energy crops, the difficulty in separating biomass components, the high costs of enzymatic deconstruction of biomass, and the inhibitory effect of fuels and processing byproducts on organisms responsible for producing fuels from biomass monomers. One of the main impediments to more widespread utilization of this important resource is the recalcitrance of cellulosic biomass and techniques that can be utilized to deconstruct cellulosic biomass.

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The goal of this project was to examine the protein-protein docking problem, especially as it relates to homology-based structures, identify the key bottlenecks in current software tools, and evaluate and prototype new algorithms that may be developed to improve these bottlenecks. This report describes the current challenges in the protein-protein docking problem: correctly predicting the binding site for the protein-protein interaction and correctly placing the sidechains. Two different and complementary approaches are taken that can help with the protein-protein docking problem. The first approach is to predict interaction sites prior to docking, and uses bioinformatics studies of protein-protein interactions to predict theses interaction site. The second approach is to improve validation of predicted complexes after docking, and uses an improved scoring function for evaluating proposed docked poses, incorporating a solvation term. This scoring function demonstrates significant improvement over current state-of-the art functions. Initial studies on both these approaches are promising, and argue for full development of these algorithms.

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The U.S. Department of Energy recently announced the first five grants for the Genomes to Life (GTL) Program. The goal of this program is to ''achieve the most far-reaching of all biological goals: a fundamental, comprehensive, and systematic understanding of life.'' While more information about the program can be found at the GTL website (www.doegenomestolife.org), this paper provides an overview of one of the five GTL projects funded, ''Carbon Sequestration in Synechococcus Sp.: From Molecular Machines to Hierarchical Modeling.'' This project is a combined experimental and computational effort emphasizing developing, prototyping, and applying new computational tools and methods to elucidate the biochemical mechanisms of the carbon sequestration of Synechococcus Sp., an abundant marine cyanobacteria known to play an important role in the global carbon cycle. Understanding, predicting, and perhaps manipulating carbon fixation in the oceans has long been a major focus of biological oceanography and has more recently been of interest to a broader audience of scientists and policy makers. It is clear that the oceanic sinks and sources of CO(2) are important terms in the global environmental response to anthropogenic atmospheric inputs of CO(2) and that oceanic microorganisms play a key role in this response. However, the relationship between this global phenomenon and the biochemical mechanisms of carbon fixation in these microorganisms is poorly understood. The project includes five subprojects: an experimental investigation, three computational biology efforts, and a fifth which deals with addressing computational infrastructure challenges of relevance to this project and the Genomes to Life program as a whole. Our experimental effort is designed to provide biology and data to drive the computational efforts and includes significant investment in developing new experimental methods for uncovering protein partners, characterizing protein complexes, identifying new binding domains. We will also develop and apply new data measurement and statistical methods for analyzing microarray experiments. Our computational efforts include coupling molecular simulation methods with knowledge discovery from diverse biological data sets for high-throughput discovery and characterization of protein-protein complexes and developing a set of novel capabilities for inference of regulatory pathways in microbial genomes across multiple sources of information through the integration of computational and experimental technologies. These capabilities will be applied to Synechococcus regulatory pathways to characterize their interaction map and identify component proteins in these pathways. We will also investigate methods for combining experimental and computational results with visualization and natural language tools to accelerate discovery of regulatory pathways. Furthermore, given that the ultimate goal of this effort is to develop a systems-level of understanding of how the Synechococcus genome affects carbon fixation at the global scale, we will develop and apply a set of tools for capturing the carbon fixation behavior of complex of Synechococcus at different levels of resolution. Finally, because the explosion of data being produced by high-throughput experiments requires data analysis and models which are more computationally complex, more heterogeneous, and require coupling to ever increasing amounts of experimentally obtained data in varying formats, we have also established a companion computational infrastructure to support this effort as well as the Genomes to Life program as a whole.