Elements: Software: Multidimensional Fast Fourier Transforms on the Path to Exascale

这个项目将有助于软件免费提供给公众，提供解决一类重要的问题，在计算科学，即多维快速傅立叶变换（FFT）。该软件将使科学家能够在强大的最先进的超级计算机（称为Exascale机器）上运行某些类别的计算机实验。广泛的科学领域将受益于这种公共软件;因此，它将有助于与对自然的基本理解、保护环境、有效的能源和运输、设计新材料和改进医学有关的无数发现。它还将有助于计算生态系统，因为它是一个可以被其他程序使用和重用的构建块。该项目还包括一项教育工作，培训范围广泛的超级计算机用户，从本科实习生到研究生/博士后研究人员和教师。国家战略计算计划（NSCI），特别是战略目标4“持久的国家高性能计算生态系统”，概述了为下一代超级计算机开发基础算法和软件的迫切需要，以及为广泛的用户类别提供下一代计算资源的便利。快速傅立叶变换（FFT）是科学模拟中无处不在的工具，从计算流体动力学到等离子体物理学、天体物理学、海洋建模、材料研究、医学成像、分子动力学等等。这个项目将填补差距，在高效率的软件，多维FFT上使用的Exascale平台。虽然由于强烈的互连带宽依赖性，在exa规模下运行全FFT似乎是禁止的，但由于算法的重要性，必须采取措施实现这一目标。基于P3 DFFT（一种在不同科学领域的许多应用中使用的开源数值库）的先前工作，该提案旨在推动多维FFT适应新架构的信封，并积极扩展其性能，同时不失去可移植性和实际易用性。该项目将采用新颖和成熟的最先进的工具，如自动调整，计算和GPU实现的通信重叠，这将有助于减少带宽瓶颈。此外，还将增加一些功能，使软件吸引更广泛的用户群。该软件将成为国家网络基础设施的一个组成部分，并将有助于许多科学和工程进步，包括环境研究，能源，高效运输，新药和新材料等领域。该项目包括通过XSEDE培训网络研讨会，会议培训研讨会和本科生实习生的监督培训新一代科学软件开发人员。该项目计划包括在招聘本科实习生时接触代表性不足的群体。该奖项反映了NSF的法定使命，并且通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

This project will contribute to software available freely to the public, providing solution of an important class of problems in computational science, namely the multidimensional Fast Fourier transforms (FFTs). This software will enable scientists to run certain classes of computer experiments on powerful state-of-the-art supercomputers, known as Exascale machines. A wide range of science fields will benefit from such public software; thus, it will contribute to innumerable discoveries related to fundamental understanding of nature, protecting the environment, efficient energy and transportation, designing new materials and improving medicine. It will also contribute to the computational ecosystem by virtue of being a building block that can be used and reused by other programs. This project also includes an educational effort in training a wide range of supercomputer users, from undergraduate interns to graduate/postdoctoral researchers and faculty. Effort will be made to reach out to underrepresented groups when recruiting the interns.The National Strategic Computing Initiative (NSCI), in particular Strategic Objective 4 "An Enduring National HPC Ecosystem", outlines the crucial need for development of foundational algorithms and software for next generation supercomputers, and for easing access to the next-generation compute resources to wide classes of users. Fast Fourier Transforms (FFT) is a ubiquitous tool in scientific simulations, from Computational Fluid Dynamics to plasma physics, astrophysics, ocean modeling, materials research, medical imaging, molecular dynamics and many others. This project will fill the gap in highly efficient software for multidimensional FFTs for use on Exascale platforms. While running full FFT at exa-scale appears prohibitive due to strong interconnect bandwidth dependence, steps must be taken towards this goal due to the importance of the algorithm. Building on the previous work with P3DFFT, an open-source numerical library used by many applications in diverse science fields, this proposal aims to push the envelope in terms of adapting multidimensional FFT to new architectures and aggressively scale its performance, without losing the portability and the practical ease of use. The project will employ both novel and proven state-of-the-art tools, such as auto-tuning, overlap of communication with computation and GPU implementation, which will help reduce the bandwidth bottleneck. In addition, features will be added that will make the software appealing to a wider user base. The software will become an integral part of the National Cyberinfrastructure and will aid in numerous scientific and engineering advances, including in areas such as environmental research, energy, efficient transportation, new drugs and new materials. This project includes training of a new generation of scientific software developers through XSEDE training webinars, conference training workshops and supervision of undergraduate interns. The project plan includes reaching out to underrepresented groups when recruiting undergraduate interns.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.