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'

Preparing HPC Applications for the Exascale Era: A Decoupling Strategy

Production-quality parallel applications are often a mixture of diverse operations, such as computation- and communication-intensive, regular and irregular, tightly coupled and loosely linked operations. In conventional construction of parallel applications, each process performs all the operations, which might result inefficient and seriously limit scalability, especially at large scale. We propose a decoupling strategy to improve the scalability of applications running on large-scale systems. Our strategy separates application operations onto groups of processes and enables a dataflow processing paradigm among the groups. This mechanism is effective in reducing the impact of load imbalance and increases the parallel efficiency by pipelining multiple operations. We provide a proof-of-concept implementation using MPI, the de-facto programming system on current supercomputers. We demonstrate the effectiveness of this strategy by decoupling the reduce, particle communication, halo exchange and I/O operations in a set of scientific and data-analytics applications. A performance evaluation on 8,192 processes of a Cray XC40 supercomputer shows that the proposed approach can achieve up to 4x performance improvement.Comment: The 46th International Conference on Parallel Processing (ICPP-2017

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

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

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Towards Exascale Computing Architecture and Its Prototype: Services and Infrastructure

This paper presents the design and implementation of a scalable compute platform for processing large data sets in the scope of the EU H2020 project PROCESS. We are presenting requirements of the platform, related works, infrastructure with focus on the compute components and finally results of our work

European HPC Landscape

This paper provides an overview on the European HPC landscape supported by a survey, designed by the PRACE-5IP project, accessing more than 50 of the most influential stakeholders of HPC in Europe. It focuses at Tier-0 systems on the European level providing high-end computing and data analysis resources. The different actors are presented and their provided services are analyzed in order to identify overlaps and gaps, complementarity and opportunities for collaborations. A new pan-European HPC portal is proposed in order to get all information on one place and facilitate access to the portfolio of services offered by the European HPC communities