Conference contribution


Performance Engineering of the Kernel Polynomial Method on Large-Scale CPU-GPU Systems


Publication Details
Author(s): Wellein G, Fehske H, Hager G, Kreutzer M, Pieper A, Alvermann A
Editor(s): IEEE
Publication year: 2015
Conference Proceedings Title: Proc. IPDPS15, the 29th IEEE International Parallel & Distributed Processing Symposium
Pages range: 417-426
ISSN: 1530-2075

Event details
Event: IPDPS15, the 29th IEEE International Parallel & Distributed Processing Symposium
Event location: Hyderabad, India
Start date of the event: 25/05/2015
End date of the event: 29/05/2015

Abstract

The Kernel Polynomial Method (KPM) is a well-established scheme in quantum physics and quantum chemistry to determine the eigenvalue density and spectral properties of large sparse matrices. In this work we demonstrate the high optimization potential and feasibility of peta-scale heterogeneous CPU-GPU implementations of the KPM. At the node level we show that it is possible to decouple the sparse matrix problem posed by KPM from main memory bandwidth both on CPU and GPU. To alleviate the effects of scattered data access we combine loosely coupled outer iterations with tightly coupled block sparse matrix multiple vector operations, which enables pure data streaming. All optimizations are guided by a performance analysis and modelling process that indicates how the computational bottlenecks change with each optimization step. Finally we use the optimized node-level KPM with a hybrid-parallel framework to perform large scale heterogeneous electronic structure calculations for novel topological materials on a petascale-class Cray XC30 system.



How to cite
APA: Wellein, G., Fehske, H., Hager, G., Kreutzer, M., Pieper, A., & Alvermann, A. (2015). Performance Engineering of the Kernel Polynomial Method on Large-Scale CPU-GPU Systems. In IEEE (Eds.), Proc. IPDPS15, the 29th IEEE International Parallel & Distributed Processing Symposium (pp. 417-426).

MLA: Wellein, Gerhard, et al. "Performance Engineering of the Kernel Polynomial Method on Large-Scale CPU-GPU Systems." Proceedings of the IPDPS15, the 29th IEEE International Parallel & Distributed Processing Symposium, Hyderabad, India Ed. IEEE, 2015. 417-426.

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