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

  • Oliver Brignas Generalao National Institute of Physics, University of the Philippines Diliman
  • Francis N. C. Paraan National Institute of Physics, University of the Philippines Diliman
Keywords: Computational physics, GPU

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.

Published
2017-06-07
Section
Poster Session B (Complex Systems, Simulations, and Theoretical Physics)