Uncontracted rys quadrature implementation of up to G functions on graphical processing units

Andrey Asadchev; Veerendra Allada; Jacob Felder; Brett M. Bode; Mark S. Gordon; Theresa L. Windus

doi:10.1021/ct9005079

Uncontracted rys quadrature implementation of up to G functions on graphical processing units

Andrey Asadchev, Veerendra Allada, Jacob Felder, Brett M. Bode, Mark S. Gordon, Theresa L. Windus

Research output: Contribution to journal › Article › peer-review

Abstract

An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

Original language	English (US)
Pages (from-to)	696-704
Number of pages	9
Journal	Journal of Chemical Theory and Computation
Volume	6
Issue number	3
DOIs	https://doi.org/10.1021/ct9005079
State	Published - Mar 9 2010
Externally published	Yes

ASJC Scopus subject areas

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/ct9005079

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AU - Gordon, Mark S.

AU - Windus, Theresa L.

PY - 2010/3/9

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N2 - An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

AB - An implementation is presented of an uncontracted Rys quadrature algorithm for electron repulsion integrals, including up to g functions on graphical processing units (GPUs). The general GPU programming model, the challenges associated with implementing the Rys quadrature on these highly parallel emerging architectures, and a new approach to implementing the quadrature are outlined. The performance of the implementation is evaluated for single and double precision on two different types of GPU devices. The performance obtained is on par with the matrix-vector routine from the CUDA basic linear algebra subroutines (CUBLAS) library.

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Uncontracted rys quadrature implementation of up to G functions on graphical processing units

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