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

Towards Intelligent Runtime Framework for Distributed Heterogeneous Systems

Scientific applications strive for increased memory and computing performance, requiring massive amounts of data and time to produce results. Applications utilize large-scale, parallel computing platforms with advanced architectures to accommodate their needs. However, developing performance-portable applications for modern, heterogeneous platforms requires lots of effort and expertise in both the application and systems domains. This is more relevant for unstructured applications whose workflow is not statically predictable due to their heavily data-dependent nature. One possible solution for this problem is the introduction of an intelligent Domain-Specific Language (iDSL) that transparently helps to maintain correctness, hides the idiosyncrasies of lowlevel hardware, and scales applications. An iDSL includes domain-specific language constructs, a compilation toolchain, and a runtime providing task scheduling, data placement, and workload balancing across and within heterogeneous nodes. In this work, we focus on the runtime framework. We introduce a novel design and extension of a runtime framework, the Parallel Runtime Environment for Multicore Applications. In response to the ever-increasing intra/inter-node concurrency, the runtime system supports efficient task scheduling and workload balancing at both levels while allowing the development of custom policies. Moreover, the new framework provides abstractions supporting the utilization of heterogeneous distributed nodes consisting of CPUs and GPUs and is extensible to other devices. We demonstrate that by utilizing this work, an application (or the iDSL) can scale its performance on heterogeneous exascale-era supercomputers with minimal effort. A future goal for this framework (out of the scope of this thesis) is to be integrated with machine learning to improve its decision-making and performance further. As a bridge to this goal, since the framework is under development, we experiment with data from Nuclear Physics Particle Accelerators and demonstrate the significant improvements achieved by utilizing machine learning in the hit-based track reconstruction process

Robotic Wireless Sensor Networks

In this chapter, we present a literature survey of an emerging, cutting-edge, and multi-disciplinary field of research at the intersection of Robotics and Wireless Sensor Networks (WSN) which we refer to as Robotic Wireless Sensor Networks (RWSN). We define a RWSN as an autonomous networked multi-robot system that aims to achieve certain sensing goals while meeting and maintaining certain communication performance requirements, through cooperative control, learning and adaptation. While both of the component areas, i.e., Robotics and WSN, are very well-known and well-explored, there exist a whole set of new opportunities and research directions at the intersection of these two fields which are relatively or even completely unexplored. One such example would be the use of a set of robotic routers to set up a temporary communication path between a sender and a receiver that uses the controlled mobility to the advantage of packet routing. We find that there exist only a limited number of articles to be directly categorized as RWSN related works whereas there exist a range of articles in the robotics and the WSN literature that are also relevant to this new field of research. To connect the dots, we first identify the core problems and research trends related to RWSN such as connectivity, localization, routing, and robust flow of information. Next, we classify the existing research on RWSN as well as the relevant state-of-the-arts from robotics and WSN community according to the problems and trends identified in the first step. Lastly, we analyze what is missing in the existing literature, and identify topics that require more research attention in the future

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

NASA high performance computing and communications program

The National Aeronautics and Space Administration's HPCC program is part of a new Presidential initiative aimed at producing a 1000-fold increase in supercomputing speed and a 100-fold improvement in available communications capability by 1997. As more advanced technologies are developed under the HPCC program, they will be used to solve NASA's 'Grand Challenge' problems, which include improving the design and simulation of advanced aerospace vehicles, allowing people at remote locations to communicate more effectively and share information, increasing scientist's abilities to model the Earth's climate and forecast global environmental trends, and improving the development of advanced spacecraft. NASA's HPCC program is organized into three projects which are unique to the agency's mission: the Computational Aerosciences (CAS) project, the Earth and Space Sciences (ESS) project, and the Remote Exploration and Experimentation (REE) project. An additional project, the Basic Research and Human Resources (BRHR) project exists to promote long term research in computer science and engineering and to increase the pool of trained personnel in a variety of scientific disciplines. This document presents an overview of the objectives and organization of these projects as well as summaries of individual research and development programs within each project

The NASA SBIR product catalog

The purpose of this catalog is to assist small business firms in making the community aware of products emerging from their efforts in the Small Business Innovation Research (SBIR) program. It contains descriptions of some products that have advanced into Phase 3 and others that are identified as prospective products. Both lists of products in this catalog are based on information supplied by NASA SBIR contractors in responding to an invitation to be represented in this document. Generally, all products suggested by the small firms were included in order to meet the goals of information exchange for SBIR results. Of the 444 SBIR contractors NASA queried, 137 provided information on 219 products. The catalog presents the product information in the technology areas listed in the table of contents. Within each area, the products are listed in alphabetical order by product name and are given identifying numbers. Also included is an alphabetical listing of the companies that have products described. This listing cross-references the product list and provides information on the business activity of each firm. In addition, there are three indexes: one a list of firms by states, one that lists the products according to NASA Centers that managed the SBIR projects, and one that lists the products by the relevant Technical Topics utilized in NASA's annual program solicitation under which each SBIR project was selected