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CHPC - Research Computing Support for the University

In addition to deploying and operating high performance computational resources and providing advanced user support and training, CHPC serves as an expert team to broadly support the increasingly diverse research computing needs on campus. These needs include support for big data, big data movement, data analytics, security, virtual machines, Windows science application servers, protected environments for data mining and analysis of protected health information, and advanced networking. Visit our Getting Started page for more information.

crystals

Prediction of Crystal Structures from First Principle Calculations

Using CHPC resources a team of researchers from the University of Utah and the University of Buenos Aires has demonstrated that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations.  The results on glycine polymorphs shown in the figure were obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. All three of the ambient pressure stable glycine polymorphs were found in the same energetic ordering as observed experimentally.  The agreement between the experimental and predicted structures is of such accuracy that they are visually almost indistinguishable.

The ability to accomplish this goal has far reaching implications well beyond just intellectual curiosity.  Crystal structure prediction can be used to obtain an understanding of the principles that control crystal growth.  More practically, the ability to successfully predict crystal structures and energetics based on computation alone will have a significant impact in many industries for which crystal structure and stability plays a critical role in product formulation and manufacturing, including pharmaceuticals, agrochemicals, pigments, dyes and explosives.

Lund AM, Pagola GI, Orendt AM, Ferraro, MB, Facelli, JC (2015). Crystal structure prediction from first principles: The crystal structure of glycine. Chemical Physics Letters, 626, 20-24. 

System Status

last update: 12/10/17 10:59 pm
General Nodes
system cores % util.
ember 420/972 43.21%
kingspeak 564/844 66.82%
lonepeak 1112/1112 100%
Restricted Nodes
system cores % util.
ash 7144/7144 100%
apexarch Status Unavailable
ember 1316/1316 100%
kingspeak 6980/7148 97.65%
lonepeak 0/380 0%

Cluster Utilization

Last Updated: 12/6/17