Title
Evaluating the energy efficiency of opencl-accelerated autodock molecular docking
Date Issued
01 March 2020
Access level
metadata only access
Resource Type
conference paper
Author(s)
Santos-Martins D.
Koch A.
Forli S.
Technische Universität Darmstadt
Publisher(s)
Institute of Electrical and Electronics Engineers Inc
Abstract
AuTODocK is a molecular docking application that consists of a genetic algorithm coupled with the Solis-Wets local-search method. Despite its wide usage, its power consumption on heterogeneous systems has not been evaluated extensively. In this work, we evaluate the energy efficiency of an OpenCL-accelerated version of AUTODOCK that, along with the traditional SolisWets method, newly incorporates the ADADELTA gradient-based local search. Executions on a Nvidia V100 GPU yielded energy efficiency improvements of up to 297x (Solis-Wets) and 137x (ADADELTA) with respect to the original AUTODOCK baseline.
Start page
162
End page
166
Language
English
OCDE Knowledge area
Informática y Ciencias de la Información Ingeniería química
Scopus EID
2-s2.0-85085472672
ISBN of the container
978-172816582-0
Conference
Proceedings - 2020 28th Euromicro International Conference on Parallel, Distributed and Network-Based Processing, PDP 2020
Sponsor(s)
ACKNOWLEDGMENT This work was supported by the German Academic Exchange Service (DAAD) and the Peruvian National Program for Scholarships and Educational Loans (PRONABEC), as well as by AMD Inc. and AWS Credits for Research program.
Sources of information: Directorio de Producción Científica Scopus