ACCELERATION OF MOLECULAR MODELING APPLICATIONS WITH GRAPHICS PROCESSORS

University Of Illinois At Urbana-Champaign, Urbana IL

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Abstract

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Over the past several years, the hardware and software architecture of graphics processing units (GPUs) has evolved to the point that they can now be used for general purpose scientific computations. State-of-the-art graphics processors include hundreds of individual arithmetic units and can perform up to 500 billion floating point operations per second, a level of performance far above that available with current generation CPU cores. The Resource has implemented several GPU-accelerated computational kernels for key molecular modeling tasks which achieve performance levels of ten to one hundred times that of traditional CPU implementations (http://www.ks.uiuc.edu/Research/gpu/).