Please feel free to resume submitting jobs on this cluster.
Posted May 230th, 2016:
Recently added the python presentation
May 2nd, Noon: Read Only
June 6th, Noon: Taken offline to be rebuilt
Posted May 19th, 2016
Posted May 3rd, 2016
Sunday August 7th - Saturday August 13th, 2016
June 14-17, 2016
Topics covered: OpenMP (shared memory parallelization), OpenACC (GPU programming) and MPI (distributed memory parallelization)
Application Period: Mar 14 - Apr 15, 2016
OSG User School: 25-29 July 2016
Website and brief application: http://j.mp/1Mo6T9A
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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.