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PATHA: Performance Analysis Tool for HPC Applications

Large science projects rely on complex workflows to analyze terabytes or petabytes of data. These jobs are often running over thousands of CPU cores and simultaneously performing data accesses, data movements, and computation. It is difficult to identify bottlenecks or to debug the performance issues in these large workflows. In order to address these challenges, we have developed Performance Analysis Tool for HPC Applications (PATHA) using the state-of-art open source big data processing tools. Our framework can ingest system logs to extract key performance measures, and apply the most sophisticated statistical tools and data mining methods on the performance data. Furthermore, it utilizes an efficient data processing engine to allow users to interactively analyze a large amount of different types of logs and measurements. To illustrate the functionality of PATHA, we conduct a case study on the workflows from an astronomy project known as the Palomar Transient Factory (PTF). This study processed 1.6 TB of system logs collected on the NERSC supercomputer Edison. Using PATHA, we were able to identify performance bottlenecks, which reside in three tasks of PTF workflow with the dependency on the density of celestial objects.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

2015 IC Report: w14_biosurveillance [Slides]

Our primary use of the institutional computing clusters has been for Wikipedia-based disease surveillance and forecasting work. We've expanded breadth: the number of diseases and locations that can be surveilled using internet data. We've expanded forecasting: surprisingly little work towards forecasting disease spread with quantified uncertainty. We've expanded big data processing techniques: the Wikipedia access logs are 5TB of compressed text; we're working on efficient ways to process and store time series. Our work received significant media coverage and was highlighted as LANL's best science story of 2014.

59 BASIC BIOLOGICAL SCIENCES↗

A Multi-scale, Multi-Model, Machine-Learning Solar Forecasting Technology

The goal of the project was the development and demonstration of a significantly improved solar forecasting technology (short: Watt-sun), which leverages new big data processing technologies and machine-learnt blending between different models and forecast systems. The technology aimed demonstrating major advances in accuracy as measured by existing and new metrics which themselves were developed as part of this project. Finally, the team worked with Independent System Operators (ISOs) and utilities to integrate the forecasts into their operations.

97 MATHEMATICS AND COMPUTING↗

Kira: Processing Astronomy Imagery Using Big Data Technology

Scientific analyses commonly compose multiple single-process programs into a dataflow. An end-to-end dataflow of single-process programs is known as a many-task application. Typically, HPC tools are used to parallelize these analyses. In this work, we investigate an alternate approach that uses Apache Spark-a modern platform for data intensive computing-to parallelize many-task applications. We implement Kira, a flexible and distributed astronomy image processing toolkit, and its Source Extractor (Kira SE) application. Using Kira SE as a case study, we examine the programming flexibility, dataflow richness, scheduling capacity and performance of Apache Spark running on the Amazon EC2 cloud. By exploiting data locality, Kira SE achieves a 4.1× speedup over an equivalent C program when analyzing a 1TB dataset using 512 cores on the Amazon EC2 cloud. Furthermore, Kira SE on the Amazon EC2 cloud achieves a 1.8× speedup over the C program on the NERSC Edison supercomputer. A 128-core Amazon EC2 cloud deployment of Kira SE using Spark Streaming can achieve a second-scale latency with a sustained throughput of 800 MB/s. Our experience with Kira demonstrates that data intensive computing platforms like Apache Spark are a performant alternative for many-task scientific applications.

97 MATHEMATICS AND COMPUTING↗

CMS Analysis and Data Reduction with Apache Spark

Experimental Particle Physics has been at the forefront of analyzing the world's largest datasets for decades. The HEP community was among the first to develop suitable software and computing tools for this task. In recent times, new toolkits and systems for distributed data processing, collectively called "Big Data" technologies have emerged from industry and open source projects to support the analysis of Petabyte and Exabyte datasets in industry. While the principles of data analysis in HEP have not changed (filtering and transforming experiment-specific data formats), these new technologies use different approaches and tools, promising a fresh look at analysis of very large datasets that could potentially reduce the time-to-physics with increased interactivity. Moreover these new tools are typically actively developed by large communities, often profiting of industry resources, and under open source licensing. These factors result in a boost for adoption and maturity of the tools and for the communities supporting them, at the same time helping in reducing the cost of ownership for the end-users. In this talk, we are presenting studies of using Apache Spark for end user data analysis. We are studying the HEP analysis workflow separated into two thrusts: the reduction of centrally produced experiment datasets and the end-analysis up to the publication plot. Studying the first thrust, CMS is working together with CERN openlab and Intel on the CMS Big Data Reduction Facility. The goal is to reduce 1 PB of official CMS data to 1 TB of ntuple output for analysis. We are presenting the progress of this 2-year project with first results of scaling up Spark-based HEP analysis. Studying the second thrust, we are presenting studies on using Apache Spark for a CMS Dark Matter physics search, comparing Spark's feasibility, usability and performance to the ROOT-based analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Performance Analysis of Data Processing in Distributed File Systems with Near Data Processing

In the era of big data, the escalating volume and velocity of data generation pose significant challenges in data processing. Traditional systems like Spark and Hadoop manage the increasing amount and velocity of data by improving data placement and processing speeds. However, they face inherent limitations due to the essential data movement required for processing. In this paper, we explore the Skyhook framework, a novel extension of the Ceph distributed system, which significantly reduces the need for data movement. We present an extensive case study using the Skyhook framework, applying it with the TPC-H and K-means clustering algorithms. More specifically, we leverage the TPC-H benchmark to distinguish between CPU-intensive and I/O-intensive tasks. We explore the integration of K-means clustering into SQL, coupled with a near-data processing system to offload the computational burden of the K-means clustering algorithm to storage nodes. We conduct a comprehensive performance evaluation of distributed data processing applications across three processing approaches: traditional layout (baseline), optimized layout, and near-data processing. Additionally, we introduce the use of the FIO tool to simulate real-world system workloads, enabling the measurement of performance metrics such as average latency and CPU utilization. Our research is a significant advance in understanding how to optimize data processing systems to meet the demands of the modern data landscape.

Hou, Shiyue↗

An Intelligent Garbage Sorting System Based on Edge Computing and Visual Understanding of Social Internet of Vehicles

In order to enable Social Internet of Vehicles devices to achieve the purpose of intelligent and autonomous garbage classification in a public environment, while avoiding network congestion caused by a large amount of data accessing the cloud at the same time, it is therefore considered to combine mobile edge computing with Social Internet of Vehicles to give full play to mobile edge computing features of high bandwidth and low latency. At the same time, based on cutting-edge technologies such as deep learning, knowledge graph, and 5G transmission, the paper builds an intelligent garbage sorting system based on edge computing and visual understanding of Social Internet of Vehicles. First of all, for the massive multisource heterogeneous Social Internet of Vehicles big data in the public environment, different item modal data adopts different processing methods, aiming to obtain a visual understanding model. Secondly, using the 5G network, the model is deployed on the edge device and the cloud for cloud-side collaborative management, aiming to avoid the waste of edge node resources, while ensuring the data privacy of the edge node. Finally, the Social Internet of Vehicles devices is used to make intelligent decision-making on the big data of the items. First, the items are judged as garbage, and then the category is judged, and finally the task of grabbing and sorting is realized. The experimental results show that the system proposed in this paper can efficiently process the big data of Social Internet of Vehicles and make valuable intelligent decisions. At the same time, it also has a certain role in promoting the promotion of Social Internet of Vehicles devices.

Shen, Xuehao↗

Process Image Analysis using Big Data, Machine Learning, and Computer Vision

Within the DOE complex, 3013 canisters are used to store Pu-bearing waste. Wall penetration due to corrosion, specifically stress corrosion cracking, is considered to be the most likely cause of failure over the 50-year lifetime of the canisters. This project has 2 objectives: The first is the development of machine learning algorithms to identify the presence of corrosion from a very large set of images generated by laser confocal microscope scanning of 3013 canister used to store Pu oxides. This portion of the LDRD constitutes image analysis of a metal surface for the presence of corrosion. The image processing algorithms developed for this project will provide a suitable basis for analysis of other types of corrosion data, which can be produced in vast quantities using modern devices. The second component of the LDRD consists of the development of machine learning algorithms that obtain molecular mechanics force-fields from ab-initio Density Functional Theory (DFT) calculations for corrosive attack by chlorides on 304L or 316L stainless steel. The goal of this latter component is to determine means for mitigating corrosion on a fundamental level, including coatings, welding methods, metal composition, etc. Force-field modeling is necessary for this endeavor because the incipience and progression of corrosion is the governed by molecular structures, grain boundaries, dislocations and surface structures represented by large numbers of atoms. Although DFT calculations are extremely adept at describing molecular scale processes, they are computationally expensive making them ill-suited for calculations of more than several hundred atoms, especially for the repeated applications inherent in material design. Fortunately, force-field methods provide an avenue for viable molecular-scale calculations involving the numbers of atoms involved in corrosion processes. The accuracy of the force-field calculations depends strongly on the accuracy of the force-field model, which is extremely difficult and time-consuming to derive from either data or ab-initio calculations. The use of machine learning algorithms has the potential to make the calculation of force-fields much more efficient but has not been explored significantly for corrosion processes. If shown to be viable, the technique would have wide -ranging impact on design of corrosion resistant materials and on the mitigation of corrosion in existing process systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Process Image Analysis using Big Data, Machine Learning, and Computer Vision

The development of algorithms for machine learning and data analysis for the 3013 MIS corrosion surveillance program is a collaborative effort by SRNL, USC and GT. For corrosion detection, LCM image data is extracted from large binary files, with software written to convert the data to physical attributes (i.e. height, color and grayscale values; all as functions of a location in a plane projection). The user interface for the software permits selective downloading of binary data and interrogation of attributes. User input thresholds are used to flag attributes of interest. Machine learning algorithms, developed for this application, are used to determine whether the features are the result of corrosion. To address the fundamental mechanisms of corrosion, machine learning algorithms are being developed to derive interatomic potential force-fields from ab-initio DFT calculations. The goal is to apply molecular modeling on a large enough scale to guide the design of resistant materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Composing Data Parallel Code for a SPARQL Graph Engine

Big data analytics process large amount of data to extract knowledge from them. Semantic databases are big data applications that adopt the Resource Description Framework (RDF) to structure metadata through a graph-based representation. The graph based representation provides several benefits, such as the possibility to perform in memory processing with large amounts of parallelism. SPARQL is a language used to perform queries on RDF-structured data through graph matching. In this paper we present a tool that automatically translates SPARQL queries to parallel graph crawling and graph matching operations. The tool also supports complex SPARQL constructs, which requires more than basic graph matching for their implementation. The tool generates parallel code annotated with OpenMP pragmas for x86 Shared-memory Multiprocessors (SMPs). With respect to commercial database systems such as Virtuoso, our approach reduces memory occupation due to join operations and provides higher performance. We show the scaling of the automatically generated graph-matching code on a 48-core SMP.

Big data↗

Open Source Visualization and Analysis Platform for 3D Reconstructions of Materials by Transmission Electron Microscopy

Three-dimensional characterization of materials at the nano- and meso-scale has become possible with transmission and scanning transmission electron microscopes (S/TEM). Its importance has extended to a wide class of nanomaterials such as hydrogen fuel cells, solar cells, industrial catalysts, new battery materials and semiconductor devices, as well as spanning high-tech industry, universities, and national labs. While capable instrumentation is abundant, this rapidly expanding demand for high-resolution tomography is bottlenecked by software that is instead tailored for lower-dose, biological applications and not optimized for higher-resolution materials applications. Existing tomography fails to utilize the chemical information provided by S/TEM spectrometers. To address this problem, this project delivered a scalable, fully functional, freely-distributable, open Source materials tomography package with a modern user interface that enables automated acquisition, alignment, and real-time reconstruction of raw tomography data, and provides advanced segmentation, three-dimensional chemical visualization and analysis optimized for materials applications. It has established an extendable framework capable of automation for high-throughput for the tomography of materials from data acquisition to visualization. Phase I and II delivered a full-featured, cross-platform, clean and integrated application for S/TEM materials tomography. It can read projection data from the microscope, with graphical tools for alignment of data, tomographic reconstruction, segmentation, and visualization of the reconstructed 3D volume. The entire pipeline can be saved to an XML state file, enabling fully reproducible data processing and analysis with a full Python environment for the development of custom algorithms, processing, and analysis requirements. Phase IIB extended the application to provide real-time tomographic reconstruction, "live updates" as data is processed, analysis of big data, and multi-channel tomography. Here, quantitative assessment of nanomaterials can occur as data is being recorded on a 3D visualization platform that accommodates additional information from multiple channels. We provide unmatched high-throughput tomography, where the complete tomographic pipeline from measurement to 3D visualization can occur rapidly. The project was extended to offer capabilities for micro-CT, X-ray, neutron, focused ion beam, atomic electron tomography and atom probe tomography. With over 600 transmission electron microscopes worldwide and approximately 50 coming online each year, the demand and impact of an open-source tomography tool is large. Significant opportunities exist in high-tech industry, universities, and national labs to enable or enhance three-dimensional imaging at the nanoscale and bring automated high-throughput approaches that will accelerate progress in materials characterization and metrology. The project supports a service based business model by enabling lab-specific acquisition and processing customization and integration-support and development that will be provided into Phase III and beyond.

36 MATERIALS SCIENCE↗

Big Data Meets HPC Log Analytics: Scalable Approach to Understanding Systems at Extreme Scale

Today's high-performance computing (HPC) systems are heavily instrumented, generating logs containing information about abnormal events, such as critical conditions, faults, errors and failures, system resource utilization, and about the resource usage of user applications. These logs, once fully analyzed and correlated, can produce detailed information about the system health, root causes of failures, and analyze an application's interactions with the system, providing valuable insights to domain scientists and system administrators. However, processing HPC logs requires a deep understanding of hardware and software components at multiple layers of the system stack. Moreover, most log data is unstructured and voluminous, making it more difficult for system users and administrators to manually inspect the data. With rapid increases in the scale and complexity of HPC systems, log data processing is becoming a big data challenge. This paper introduces a HPC log data analytics framework that is based on a distributed NoSQL database technology, which provides scalability and high availability, and the Apache Spark framework for rapid in-memory processing of the log data. The analytics framework enables the extraction of a range of information about the system so that system administrators and end users alike can obtain necessary insights for their specific needs. We describe our experience with using this framework to glean insights from the log data about system behavior from the Titan supercomputer at the Oak Ridge National Laboratory.

Park, Byung↗

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific ap- plications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Net- works (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate band- widths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer perfor- mance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application- level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher pre- diction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific applications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Networks (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate bandwidths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer performance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application-level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher prediction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗

A programmable shared-memory system for an array of processing-in-memory devices

Processing in memory (PIM), the concept of integrating processing directly with memory has been attracting a lot of attention, since PIM can assist in overcoming the throughput limitation caused by data movement between CPU and memory. The challenge, however, is that it requires the programmers to have a deep understanding of the PIM architecture to maximize the benefits such as data locality and parallel thread execution on multiple PIM devices. In this study, we present AnalyzeThat, a programmable shared-memory system for parallel data processing with PIM devices. Thematic to AnalyzeThat is a rich PIM-aware data structure (PADS), which is an encapsulation that integrally ties together the data, the analysis tasks and the runtime needed to interface with the PIM device array. The PADS abstraction provides (i) a sophisticated key-value data container that allows programmers to easily store data on multiple PIMs, (ii) a suite of parallel operations with which users can easily implement data analysis applications, and (iii) a runtime, hidden to programmers, which provides the mechanisms needed to overlay both the data and the tasks on the PIM device array in an intelligent fashion, based on PIM-specific information collected from the hardware. We have developed a PIM emulation framework called AnalyzeThat. In conclusion, our experimental evaluation with representative data analytics applications suggests that the proposed system can significantly reduce the PIM programming effort without losing its technology benefits.

97 MATHEMATICS AND COMPUTING↗

Cognitive analysis of metabolomics data for systems biology

Cognitive computing is revolutionizing the way big data are processed and integrated, with artificial intelligence (AI) natural language processing (NLP) platforms helping researchers to efficiently search and digest the vast scientific literature. Most available platforms have been developed for biomedical researchers, but new NLP tools are emerging for biologists in other fields and an important example is metabolomics. NLP provides literature-based contextualization of metabolic features that decreases the time and expert-level subject knowledge required during the prioritization, identification and interpretation steps in the metabolomics data analysis pipeline. Here, we describe and demonstrate four workflows that combine metabolomics data with NLP-based literature searches of scientific databases to aid in the analysis of metabolomics data and their biological interpretation. Additionally, the four procedures can be used in isolation or consecutively, depending on the research questions. The first, used for initial metabolite annotation and prioritization, creates a list of metabolites that would be interesting for follow-up. The second workflow finds literature evidence of the activity of metabolites and metabolic pathways in governing the biological condition on a systems biology level. The third is used to identify candidate biomarkers, and the fourth looks for metabolic conditions or drug-repurposing targets that the two diseases have in common. The protocol can take 1–4 h or more to complete, depending on the processing time of the various software used.

59 BASIC BIOLOGICAL SCIENCES↗