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New computer cluster to greatly enhance Creighton researchers’ ability to calculate vast amounts of data

A grant from the National Science Foundation’s Experimental Program to Stimulate Competitive Research (NSF-EPSCoR) will help Creighton University boost its supercomputing prowess.

Leading the grant application, titled “High-Performance Computing Cluster for Biomolecular Calculations,” is Sándor Lovas, PhD, a professor in the Department of Biomedical Sciences, who also helped Creighton earn an EPSCoR grant in 2001 supporting the University’s formation of its first computer cluster which is still operational after a 2006 rebuild which used a grant from the National Institutes of Health (NIH) INBRE program.

The latest grant vastly expands the computational power over the present model, giving Creighton 672 computing cores in 24 nodes with about three times processing speed over the present cluster’s 128 cores. The new cluster also comprises 25 state-of-the-art graphics processor units (GPUs) which, on average, doubles the performance of the cluster.

“It is a big computer,” said Lovas, who is working on structure-function relationships of polypeptides to study, among others, their cancer growth inhibitory activity. Lovas first began using computational chemistry to aid his research when he came to Creighton in 1990. “We are talking about the possibility to complete calculations that used to take months now taking a matter of days, or even hours. You always love to get your data right now, especially when testing a hypothesis and working to design a compound and testing its stability and ways to make it a better inhibitor. Working in cancer or other diseases, we know time is crucial.”

The new cluster, expected to be installed by the middle of November, will have, along with Lovas, four additional users and their research groups for its first year. After that, Lovas said, the cluster will be used for research purposes across Creighton’s colleges and schools for faculty and students. The first users and their departments include: Holly Stessman, PhD, Department of Pharmacology; Anna Selmecki, PhD, Department of Medical Microbiology; Patricia Soto Becerra, PhD, Department of Physics; and Eric Haas, PhD, Department of Chemistry.

To the $185,000 grant from EPSCoR, Creighton added a matching amount to bring the total of the project to $370,000. Lovas has tapped MicroWay, a firm specializing in high-performance computer clusters, to design and install the cluster, which will be housed in Creighton’s Data Center.

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