论文标题
TAMM:多体方法的张量代数
TAMM: Tensor Algebra for Many-body Methods
论文作者
论文摘要
计算化学中的张量收缩操作消耗了大规模计算平台上的大量计算时间分数。大型多维张量之间在描述电子结构理论中广泛使用张量收缩的促进了针对异构计算平台的多个张量代数框架的发展。在本文中,我们提出了多体方法(TAMM)的张量代数,这是一个可扩展计算化学方法的生产性和性能 - 可租赁开发的框架。 TAMM框架将计算的规范和这些操作的执行分解为可用的高性能计算系统。有了这种设计选择,科学应用开发人员(领域科学家)可以使用TAMM提供的张量代数界面来关注算法要求,而高性能计算开发人员可以专注于对基本结构的各种优化,例如有效的数据分布,优化的调度调度算法,有效地使用内部node node Resources(E.GPUS),GP。 TAMM的模块化结构允许将其扩展以支持不同的硬件体系结构并结合新的算法进步。我们描述了TAMM框架和我们在计算化学应用中基于张量的方法的可持续发展方法的方法。我们提出了与其他实施相比,案例研究强调了易用性以及绩效和生产力的提高。
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic structure theory has motivated the development of multiple tensor algebra frameworks targeting heterogeneous computing platforms. In this paper, we present Tensor Algebra for Many-body Methods (TAMM), a framework for productive and performance-portable development of scalable computational chemistry methods. The TAMM framework decouples the specification of the computation and the execution of these operations on available high-performance computing systems. With this design choice, the scientific application developers (domain scientists) can focus on the algorithmic requirements using the tensor algebra interface provided by TAMM whereas high-performance computing developers can focus on various optimizations on the underlying constructs such as efficient data distribution, optimized scheduling algorithms, efficient use of intra-node resources (e.g., GPUs). The modular structure of TAMM allows it to be extended to support different hardware architectures and incorporate new algorithmic advances. We describe the TAMM framework and our approach to sustainable development of tensor contraction-based methods in computational chemistry applications. We present case studies that highlight the ease of use as well as the performance and productivity gains compared to other implementations.