Reducing execution times of Quantum ESPRESSO PWscf calculations by routing matrix multiplication calls to GPUs

Authors

Oliver Brignas Generalao ⋅ PH National Institute of Physics, University of the Philippines Diliman
Francis N. C. Paraan ⋅ PH National Institute of Physics, University of the Philippines Diliman

Abstract

We report significant decreases in execution times of plane-wave self consistent field (PWscf) calculations on the software suite Quantum ESPRESSO (QE) by routing general matrix multiplication calls to graphical processing units. The approach described here does not require source code modifications nor recompilation. Running the standard benchmark test AUSURF112 on a single 2.0 Ghz core with two threads showed that using two commodity GPU cards can halve PWscf execution times.

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Issue

2017: Proceedings of the 35th Samahang Pisika ng Pilipinas Physics Conference

Opportunities and challenges in physics collaboration and research
7-10 June 2017, Cebu City

Mabuhay! This is our first issue published using PKP's Online Journal Systems (OJS). Full online access to PDF articles is provided to registered Paperview users.

Article ID

SPP-2017-PB-05

Section

Poster Session B (Complex Systems, Simulations, and Theoretical Physics)

Published

2017-06-07

How to Cite

[1]

OB Generalao and FNC Paraan, Reducing execution times of Quantum ESPRESSO PWscf calculations by routing matrix multiplication calls to GPUs, Proceedings of the Samahang Pisika ng Pilipinas 35, SPP-2017-PB-05 (2017). URL: https://proceedings.spp-online.org/article/view/222.