A parallel code for time independent quantum reactive scattering on CPU-GPU platforms

Authors:
Ranieri Baraglia;Malko Bravi;Gabriele Capannini;Antonio Laganà;Edoardo Zambonini
Affiliations:
Institute of Information Science and Technologies of CNR, Pisa, Italy;Institute of Information Science and Technologies of CNR, Pisa, Italy;Institute of Information Science and Technologies of CNR, Pisa, Italy;Chemistry Department, Univ. of Perugia, Perugia, Italy;Student at Department of Computer Science, Univ. of Pisa, Pisa, Italy
Venue:
ICCSA'11 Proceedings of the 2011 international conference on Computational science and its applications - Volume Part III
Year:
2011

Citing 6
Cited 0

LAPACK: a portable linear algebra library for high-performance computers

Proceedings of the 1990 ACM/IEEE conference on Supercomputing
Hitting the memory wall: implications of the obvious

ACM SIGARCH Computer Architecture News
Introduction to Parallel Computing

Introduction to Parallel Computing
SIMBEX: a portal for the a priori simulation of crossed beam experiments

Future Generation Computer Systems - Special issue: Computational chemistry and molecular dynamics
A Comparison of the Isotope Effect for the N + N2 Reaction Calculated on Two Potential Energy Surfaces

ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I
COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond

Journal of Grid Computing

Quantified Score

Hi-index	0.00

Visualization

Abstract

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.