ASCR/HEP Exascale Requirements Review Report

This draft report summarizes and details the findings, results, and recommendations derived from the ASCR/HEP Exascale Requirements Review meeting held in June, 2015. The main conclusions are as follows. 1) Larger, more capable computing and data facilities are needed to support HEP science goals in all three frontiers: Energy, Intensity, and Cosmic. The expected scale of the demand at the 2025 timescale is at least two orders of magnitude -- and in some cases greater -- than that available currently. 2) The growth rate of data produced by simulations is overwhelming the current ability, of both facilities and researchers, to store and analyze it. Additional resources and new techniques for data analysis are urgently needed. 3) Data rates and volumes from HEP experimental facilities are also straining the ability to store and analyze large and complex data volumes. Appropriately configured leadership-class facilities can play a transformational role in enabling scientific discovery from these datasets. 4) A close integration of HPC simulation and data analysis will aid greatly in interpreting results from HEP experiments. Such an integration will minimize data movement and facilitate interdependent workflows. 5) Long-range planning between HEP and ASCR will be required to meet HEP's research needs. To best use ASCR HPC resources the experimental HEP program needs a) an established long-term plan for access to ASCR computational and data resources, b) an ability to map workflows onto HPC resources, c) the ability for ASCR facilities to accommodate workflows run by collaborations that can have thousands of individual members, d) to transition codes to the next-generation HPC platforms that will be available at ASCR facilities, e) to build up and train a workforce capable of developing and using simulations and analysis to support HEP scientific research on next-generation systems.Comment: 77 pages, 13 Figures; draft report, subject to further revisio

Power Bounded Computing on Current & Emerging HPC Systems

Power has become a critical constraint for the evolution of large scale High Performance Computing (HPC) systems and commercial data centers. This constraint spans almost every level of computing technologies, from IC chips all the way up to data centers due to physical, technical, and economic reasons. To cope with this reality, it is necessary to understand how available or permissible power impacts the design and performance of emergent computer systems. For this reason, we propose power bounded computing and corresponding technologies to optimize performance on HPC systems with limited power budgets. We have multiple research objectives in this dissertation. They center on the understanding of the interaction between performance, power bounds, and a hierarchical power management strategy. First, we develop heuristics and application aware power allocation methods to improve application performance on a single node. Second, we develop algorithms to coordinate power across nodes and components based on application characteristic and power budget on a cluster. Third, we investigate performance interference induced by hardware and power contentions, and propose a contention aware job scheduling to maximize system throughput under given power budgets for node sharing system. Fourth, we extend to GPU-accelerated systems and workloads and develop an online dynamic performance & power approach to meet both performance requirement and power efficiency. Power bounded computing improves performance scalability and power efficiency and decreases operation costs of HPC systems and data centers. This dissertation opens up several new ways for research in power bounded computing to address the power challenges in HPC systems. The proposed power and resource management techniques provide new directions and guidelines to green exscale computing and other computing systems

Performance and energy footprint assessment of FPGAs and GPUs on HPC systems using Astrophysics application

New challenges in Astronomy and Astrophysics (AA) are urging the need for a large number of exceptionally computationally intensive simulations. "Exascale" (and beyond) computational facilities are mandatory to address the size of theoretical problems and data coming from the new generation of observational facilities in AA. Currently, the High Performance Computing (HPC) sector is undergoing a profound phase of innovation, in which the primary challenge to the achievement of the "Exascale" is the power-consumption. The goal of this work is to give some insights about performance and energy footprint of contemporary architectures for a real astrophysical application in an HPC context. We use a state-of-the-art N-body application that we re-engineered and optimized to exploit the heterogeneous underlying hardware fully. We quantitatively evaluate the impact of computation on energy consumption when running on four different platforms. Two of them represent the current HPC systems (Intel-based and equipped with NVIDIA GPUs), one is a micro-cluster based on ARM-MPSoC, and one is a "prototype towards Exascale" equipped with ARM-MPSoCs tightly coupled with FPGAs. We investigate the behavior of the different devices where the high-end GPUs excel in terms of time-to-solution while MPSoC-FPGA systems outperform GPUs in power consumption. Our experience reveals that considering FPGAs for computationally intensive application seems very promising, as their performance is improving to meet the requirements of scientific applications. This work can be a reference for future platforms development for astrophysics applications where computationally intensive calculations are required.Comment: 15 pages, 4 figures, 3 tables; Preprint (V2) submitted to MDPI (Special Issue: Energy-Efficient Computing on Parallel Architectures

Resource management for extreme scale high performance computing systems in the presence of failures

2018 Summer.Includes bibliographical references.High performance computing (HPC) systems, such as data centers and supercomputers, coordinate the execution of large-scale computation of applications over tens or hundreds of thousands of multicore processors. Unfortunately, as the size of HPC systems continues to grow towards exascale complexities, these systems experience an exponential growth in the number of failures occurring in the system. These failures reduce performance and increase energy use, reducing the efficiency and effectiveness of emerging extreme-scale HPC systems. Applications executing in parallel on individual multicore processors also suffer from decreased performance and increased energy use as a result of applications being forced to share resources, in particular, the contention from multiple application threads sharing the last-level cache causes performance degradation. These challenges make it increasingly important to characterize and optimize the performance and behavior of applications that execute in these systems. To address these challenges, in this dissertation we propose a framework for intelligently characterizing and managing extreme-scale HPC system resources. We devise various techniques to mitigate the negative effects of failures and resource contention in HPC systems. In particular, we develop new HPC resource management techniques for intelligently utilizing system resources through the (a) optimal scheduling of applications to HPC nodes and (b) the optimal configuration of fault resilience protocols. These resource management techniques employ information obtained from historical analysis as well as theoretical and machine learning methods for predictions. We use these data to characterize system performance, energy use, and application behavior when operating under the uncertainty of performance degradation from both system failures and resource contention. We investigate how to better characterize and model the negative effects from system failures as well as application co-location on large-scale HPC computing systems. Our analysis of application and system behavior also investigates: the interrelated effects of network usage of applications and fault resilience protocols; checkpoint interval selection and its sensitivity to system parameters for various checkpoint-based fault resilience protocols; and performance comparisons of various promising strategies for fault resilience in exascale-sized systems

An In-Depth Analysis of the Slingshot Interconnect

The interconnect is one of the most critical components in large scale computing systems, and its impact on the performance of applications is going to increase with the system size. In this paper, we will describe Slingshot, an interconnection network for large scale computing systems. Slingshot is based on high-radix switches, which allow building exascale and hyperscale datacenters networks with at most three switch-to-switch hops. Moreover, Slingshot provides efficient adaptive routing and congestion control algorithms, and highly tunable traffic classes. Slingshot uses an optimized Ethernet protocol, which allows it to be interoperable with standard Ethernet devices while providing high performance to HPC applications. We analyze the extent to which Slingshot provides these features, evaluating it on microbenchmarks and on several applications from the datacenter and AI worlds, as well as on HPC applications. We find that applications running on Slingshot are less affected by congestion compared to previous generation networks.Comment: To be published in Proceedings of The International Conference for High Performance Computing Networking, Storage, and Analysis (SC '20) (2020

Toward High-Performance Computing and Big Data Analytics Convergence: The Case of Spark-DIY

Convergence between high-performance computing (HPC) and big data analytics (BDA) is currently an established research area that has spawned new opportunities for unifying the platform layer and data abstractions in these ecosystems. This work presents an architectural model that enables the interoperability of established BDA and HPC execution models, reflecting the key design features that interest both the HPC and BDA communities, and including an abstract data collection and operational model that generates a unified interface for hybrid applications. This architecture can be implemented in different ways depending on the process- and data-centric platforms of choice and the mechanisms put in place to effectively meet the requirements of the architecture. The Spark-DIY platform is introduced in the paper as a prototype implementation of the architecture proposed. It preserves the interfaces and execution environment of the popular BDA platform Apache Spark, making it compatible with any Spark-based application and tool, while providing efficient communication and kernel execution via DIY, a powerful communication pattern library built on top of MPI. Later, Spark-DIY is analyzed in terms of performance by building a representative use case from the hydrogeology domain, EnKF-HGS. This application is a clear example of how current HPC simulations are evolving toward hybrid HPC-BDA applications, integrating HPC simulations within a BDA environment.This work was supported in part by the Spanish Ministry of Economy, Industry and Competitiveness under Grant TIN2016-79637-P(toward Unification of HPC and Big Data Paradigms), in part by the Spanish Ministry of Education under Grant FPU15/00422 TrainingProgram for Academic and Teaching Staff Grant, in part by the Advanced Scientific Computing Research, Office of Science, U.S.Department of Energy, under Contract DE-AC02-06CH11357, and in part by the DOE with under Agreement DE-DC000122495,Program Manager Laura Biven

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin