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

这个项目将为公众提供免费的软件，提供计算科学中一类重要问题的解决方案，即多维快速傅立叶变换(FFT)。该软件将使科学家能够在功能强大的最先进的超级计算机上运行某些类别的计算机实验，即所谓的亿级计算机。这样的公共软件将惠及广泛的科学领域；因此，它将有助于无数与基本了解自然、保护环境、高效能源和交通、设计新材料和改进医学有关的发现。它还将为计算生态系统做出贡献，因为它是一个可以被其他程序使用和重用的构建块。该项目还包括培训范围广泛的超级计算机用户的教育努力，从本科生实习生到研究生/博士后研究人员和教职员工。在招募实习生时，将努力接触代表性不足的群体。国家战略计算倡议(NSCI)，特别是战略目标4“一个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以及为广泛类别的用户轻松获取下一代计算资源的迫切需要。快速傅立叶变换(FFT)是科学模拟中普遍使用的工具，从计算流体动力学到等离子体物理、天体物理、海洋建模、材料研究、医学成像、分子动力学等许多领域。该项目将填补在艾斯卡平台上使用的多维FFT的高效软件的空白。虽然由于强烈的互连带宽依赖，在大规模运行完全FFT似乎是令人望而却步的，但由于算法的重要性，必须采取措施来实现这一目标。P3DFFT是一种开源数值库，在不同的科学领域中被许多应用程序使用，在此基础上，该提案旨在推动多维FFT适应新体系结构并积极扩展其性能，同时不损失可移植性和实用的易用性。该项目将采用新的和经过验证的最先进的工具，如自动调谐、通信与计算的重叠和GPU实现，这将有助于减少带宽瓶颈。此外，还将增加一些功能，使该软件能够吸引更多的用户。该软件将成为国家网络基础设施的组成部分，并将有助于许多科学和工程进步，包括在环境研究、能源、高效交通、新药和新材料等领域。该项目包括通过XSEDE培训网络研讨会、会议培训讲习班和监督本科生实习生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生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，并通过使用基金会的智力优势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.