Accelerating the pace of protein functional annotation with Intel Xeon Phi coprocessors

TitleAccelerating the pace of protein functional annotation with Intel Xeon Phi coprocessors
Publication TypeJournal Article
Year of Publication2015
AuthorsFeinstein WP, Moreno J, Jarrell M, Brylinski M
JournalIEEE Trans Nanobioscience
Volume14
Issue4
Pagination429-439
Date Published2015 Mar 5
ISSN1558-2639
Abstract

Intel Xeon Phi is a new addition to the family of powerful parallel accelerators. The range of its potential applications in computationally driven research is broad; however, at present, the repository of scientific codes is still relatively limited. In this study, we describe the development and benchmarking of a parallel version of eFindSite, a structural bioinformatics algorithm for the prediction of ligand-binding sites in proteins. Implemented for the Intel Xeon Phi platform, the parallelization of the structure alignment portion of eFindSite using pragma-based OpenMP brings about the desired performance improvements, which scale well with the number of computing cores. Compared to a serial version, the parallel code runs 11.8 and 10.1 times faster on the CPU and the coprocessor, respectively; when both resources are utilized simultaneously, the speedup is 17.6. For example, ligand-binding predictions for 501 benchmarking proteins are completed in 2.1 hours on a single Stampede node equipped with the Intel Xeon Phi card compared to 3.1 hours without the accelerator and 36.8 hours required by a serial version. In addition to the satisfactory parallel performance, porting existing scientific codes to the Intel Xeon Phi architecture is relatively straightforward with a short development time due to the support of common parallel programming models by the coprocessor. The parallel version of eFindSite is freely available to the academic community at www.brylinski.org/efindsite.

DOI10.1109/TNB.2015.2403776
Alternate JournalIEEE Transactions on NanoBioscience
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