PUMA
Istituto di Scienza e Tecnologie dell'Informazione     
Baraglia R., Bravi M., Capannini G., LaganÓ A., Zambonini E. A parallel code for time independent quantum reactive scattering on CPU-GPU platforms. In: ICCSA 2011 - Computational Science and its Applications (University of Cantabria, Santander, Spain, June 20-23 2011). Proceedings, vol. III article n. 412. Beniamino Murgante, Osvaldo Gervasi, AndrÚs Iglesias, David Taniar, Bernady O. Apduhan (eds.). (Lecture Notes in Computer Science, vol. 6784). Springer, 2011.
 
 
Abstract
(English)
The innovative architecture of GPUs has been exploited to the end of implementing an efficient version of the time independent quantum reactive scattering ABC code. The intensive usage of the code as a computational engine for several molecular calculations and crossed beams experiment simulations has prompted a detailed analysis of the utilization of the innovative features of the GPU architecture. ABC has shown to rely on a heavy usage of blocks of recursive sequences of linear algebra matrix operations whose performances vary significantly with the input and the section of the code. This has requested the evaluation of the suitability of different implementation strategies for the various parts of ABC. The outcomes of the related test runs are discussed in the paper.
URL: http://www.springerlink.com/content/038677661upw3ju6/
DOI: 10.1007/978-3-642-21931-3_32
Subject GPGPU
J.2 PHYSICAL SCIENCES AND ENGINEERING. Chemistry


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