1,405 research outputs found
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
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
Recommended from our members
Preparing sparse solvers for exascale computing.
Sparse solvers provide essential functionality for a wide variety of scientific applications. Highly parallel sparse solvers are essential for continuing advances in high-fidelity, multi-physics and multi-scale simulations, especially as we target exascale platforms. This paper describes the challenges, strategies and progress of the US Department of Energy Exascale Computing project towards providing sparse solvers for exascale computing platforms. We address the demands of systems with thousands of high-performance node devices where exposing concurrency, hiding latency and creating alternative algorithms become essential. The efforts described here are works in progress, highlighting current success and upcoming challenges. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'
The future of computing beyond Moore's Law.
Moore's Law is a techno-economic model that has enabled the information technology industry to double the performance and functionality of digital electronics roughly every 2 years within a fixed cost, power and area. Advances in silicon lithography have enabled this exponential miniaturization of electronics, but, as transistors reach atomic scale and fabrication costs continue to rise, the classical technological driver that has underpinned Moore's Law for 50 years is failing and is anticipated to flatten by 2025. This article provides an updated view of what a post-exascale system will look like and the challenges ahead, based on our most recent understanding of technology roadmaps. It also discusses the tapering of historical improvements, and how it affects options available to continue scaling of successors to the first exascale machine. Lastly, this article covers the many different opportunities and strategies available to continue computing performance improvements in the absence of historical technology drivers. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'
Research and Education in Computational Science and Engineering
Over the past two decades the field of computational science and engineering
(CSE) has penetrated both basic and applied research in academia, industry, and
laboratories to advance discovery, optimize systems, support decision-makers,
and educate the scientific and engineering workforce. Informed by centuries of
theory and experiment, CSE performs computational experiments to answer
questions that neither theory nor experiment alone is equipped to answer. CSE
provides scientists and engineers of all persuasions with algorithmic
inventions and software systems that transcend disciplines and scales. Carried
on a wave of digital technology, CSE brings the power of parallelism to bear on
troves of data. Mathematics-based advanced computing has become a prevalent
means of discovery and innovation in essentially all areas of science,
engineering, technology, and society; and the CSE community is at the core of
this transformation. However, a combination of disruptive
developments---including the architectural complexity of extreme-scale
computing, the data revolution that engulfs the planet, and the specialization
required to follow the applications to new frontiers---is redefining the scope
and reach of the CSE endeavor. This report describes the rapid expansion of CSE
and the challenges to sustaining its bold advances. The report also presents
strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie
A Pattern Language for High-Performance Computing Resilience
High-performance computing systems (HPC) provide powerful capabilities for
modeling, simulation, and data analytics for a broad class of computational
problems. They enable extreme performance of the order of quadrillion
floating-point arithmetic calculations per second by aggregating the power of
millions of compute, memory, networking and storage components. With the
rapidly growing scale and complexity of HPC systems for achieving even greater
performance, ensuring their reliable operation in the face of system
degradations and failures is a critical challenge. System fault events often
lead the scientific applications to produce incorrect results, or may even
cause their untimely termination. The sheer number of components in modern
extreme-scale HPC systems and the complex interactions and dependencies among
the hardware and software components, the applications, and the physical
environment makes the design of practical solutions that support fault
resilience a complex undertaking. To manage this complexity, we developed a
methodology for designing HPC resilience solutions using design patterns. We
codified the well-known techniques for handling faults, errors and failures
that have been devised, applied and improved upon over the past three decades
in the form of design patterns. In this paper, we present a pattern language to
enable a structured approach to the development of HPC resilience solutions.
The pattern language reveals the relations among the resilience patterns and
provides the means to explore alternative techniques for handling a specific
fault model that may have different efficiency and complexity characteristics.
Using the pattern language enables the design and implementation of
comprehensive resilience solutions as a set of interconnected resilience
patterns that can be instantiated across layers of the system stack.Comment: Proceedings of the 22nd European Conference on Pattern Languages of
Program
Using fast and accurate simulation to explore hardware/software trade-offs in the multi-core era
Writing well-performing parallel programs is challenging in the multi-core processor era. In addition to achieving good per-thread performance, which in itself is a balancing act between instruction-level parallelism, pipeline effects and good memory performance, multi-threaded programs complicate matters even further. These programs require synchronization, and are affected by the interactions between threads through sharing of both processor resources and the cache hierarchy.
At the Intel Exascience Lab, we are developing an architectural simulator called Sniper for simulating future exascale-era multi-core processors. Its goal is twofold: Sniper should assist hardware designers to make design decisions, while simultaneously providing software designers with a tool to gain insight into the behavior of their algorithms and allow for optimization. By taking architectural features into account, our simulator can provide more insight into parallel programs than what can be obtained from existing performance analysis tools. This unique combination of hardware simulator and software performance analysis tool makes Sniper a useful tool for a simultaneous exploration of the hardware and software design space for future high-performance multi-core systems
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