Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications

Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose. We describe the design and implementation of EnTK, characterize its performance and integrate it with two distinct exemplar use cases: seismic inversion and adaptive analog ensembles. We perform nine experiments, characterizing EnTK overheads, strong and weak scalability, and the performance of two use case implementations, at scale and on production infrastructures. We show how EnTK meets the following general requirements: (i) implementing dedicated abstractions to support the description and execution of ensemble applications; (ii) support for execution on heterogeneous computing infrastructures; (iii) efficient scalability up to O(10^4) tasks; and (iv) fault tolerance. We discuss novel computational capabilities that EnTK enables and the scientific advantages arising thereof. We propose EnTK as an important addition to the suite of tools in support of production scientific computing

High-throughput Binding Affinity Calculations at Extreme Scales

Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily selected during treatment. Key to overcoming this challenge is an understanding of the molecular determinants of drug binding. Using multi-stage pipelines of molecular simulations we can gain insights into the binding free energy and the residence time of a ligand, which can inform both stratified and personal treatment regimes and drug development. To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the High- throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block approach in order to attain both workflow flexibility and performance. We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid time-to-solution that is essentially invariant of the calculation protocol, size of candidate ligands and number of ensemble simulations. As such, HTBAC advances the state of the art of binding affinity calculations and protocols

Report from GI-Dagstuhl Seminar 16394: Software Performance Engineering in the DevOps World

This report documents the program and the outcomes of GI-Dagstuhl Seminar 16394 "Software Performance Engineering in the DevOps World". The seminar addressed the problem of performance-aware DevOps. Both, DevOps and performance engineering have been growing trends over the past one to two years, in no small part due to the rise in importance of identifying performance anomalies in the operations (Ops) of cloud and big data systems and feeding these back to the development (Dev). However, so far, the research community has treated software engineering, performance engineering, and cloud computing mostly as individual research areas. We aimed to identify cross-community collaboration, and to set the path for long-lasting collaborations towards performance-aware DevOps. The main goal of the seminar was to bring together young researchers (PhD students in a later stage of their PhD, as well as PostDocs or Junior Professors) in the areas of (i) software engineering, (ii) performance engineering, and (iii) cloud computing and big data to present their current research projects, to exchange experience and expertise, to discuss research challenges, and to develop ideas for future collaborations

Adaptive Big Data Pipeline

Over the past three decades, data has exponentially evolved from being a simple software by-product to one of the most important companies’ assets used to understand their customers and foresee trends. Deep learning has demonstrated that big volumes of clean data generally provide more flexibility and accuracy when modeling a phenomenon. However, handling ever-increasing data volumes entail new challenges: the lack of expertise to select the appropriate big data tools for the processing pipelines, as well as the speed at which engineers can take such pipelines into production reliably, leveraging the cloud. We introduce a system called Adaptive Big Data Pipelines: a platform to automate data pipelines creation. It provides an interface to capture the data sources, transformations, destinations and execution schedule. The system builds up the cloud infrastructure, schedules and fine-tunes the transformations, and creates the data lineage graph. This system has been tested on data sets of 50 gigabytes, processing them in just a few minutes without user intervention.ITESO, A. C

Time-Shared Execution of Realtime Computer Vision Pipelines by Dynamic Partial Reconfiguration

This paper presents an FPGA runtime framework that demonstrates the feasibility of using dynamic partial reconfiguration (DPR) for time-sharing an FPGA by multiple realtime computer vision pipelines. The presented time-sharing runtime framework manages an FPGA fabric that can be round-robin time-shared by different pipelines at the time scale of individual frames. In this new use-case, the challenge is to achieve useful performance despite high reconfiguration time. The paper describes the basic runtime support as well as four optimizations necessary to achieve realtime performance given the limitations of DPR on today's FPGAs. The paper provides a characterization of a working runtime framework prototype on a Xilinx ZC706 development board. The paper also reports the performance of realtime computer vision pipelines when time-shared

Instruction fetch architectures and code layout optimizations

The design of higher performance processors has been following two major trends: increasing the pipeline depth to allow faster clock rates, and widening the pipeline to allow parallel execution of more instructions. Designing a higher performance processor implies balancing all the pipeline stages to ensure that overall performance is not dominated by any of them. This means that a faster execution engine also requires a faster fetch engine, to ensure that it is possible to read and decode enough instructions to keep the pipeline full and the functional units busy. This paper explores the challenges faced by the instruction fetch stage for a variety of processor designs, from early pipelined processors, to the more aggressive wide issue superscalars. We describe the different fetch engines proposed in the literature, the performance issues involved, and some of the proposed improvements. We also show how compiler techniques that optimize the layout of the code in memory can be used to improve the fetch performance of the different engines described Overall, we show how instruction fetch has evolved from fetching one instruction every few cycles, to fetching one instruction per cycle, to fetching a full basic block per cycle, to several basic blocks per cycle: the evolution of the mechanism surrounding the instruction cache, and the different compiler optimizations used to better employ these mechanisms.Peer ReviewedPostprint (published version