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Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics: Third Round

By (author) Board on Life Sciences, By (author) Division on Earth and Life Studies

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The committee evaluated submissions received in response to a request for proposals (RFP) for Biomolecular Simulation Time on Anton, a supercomputer specially designed and built by D.E. Shaw Research (DESRES) that allows for dramatically increased molecular dynamics simulations compared to other currently available resources. During the past 2 years, DESRES has made available to the non-commercial research community node-hours on an Anton system housed at the Pittsburgh Supercomputing Center (PSC), based on the advice of previous National Research Council committees convened in the falls of 2010 and 2011. The success of the program has left DESRES to make the Anton machine housed at the PSC available for an additional 3.7 million node-hours during the 9 months following October 2012. DESRES has asked the National Research Council (NRC) to once again facilitate the allocation of time to the non-commercial research community. To undertake this task, the NRC convened a committee of experts to evaluate the proposals submitted in response to the aforementioned RFP. The committee members were selected for their expertise in molecular dynamics simulations, as well as their experience in the subject areas represented in the 52 proposals that were considered by the committee. They comprised a cross-section of the biomolecular dynamics field in academia, industry, and government, including an array of both senior and junior investigators. The goal of the third RFP for Biomolecular Simulation Time on Anton has been to continue to facilitate breakthrough research in the study of biomolecular systems by providing a massively parallel system specially designed for molecular dynamics simulations. These special capabilities allow multi-microsecond to millisecond simulation timescales, which previously had been unobtainable. The program seeks to continue to support research that addresses important and high-impact questions demonstrating a clear need for Anton's special capabilities.Report of the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics: Third Round is a summary of the proposals, research, and criteria set forth in the RFP for Biomolecular Simulation Time on Anton.

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