- Introduction to Programming with MPI - September 29th, 1-2 pm, INSCC Auditorium (Room 110)
- Available from campus address space (requires VPN from off campus)
Beginning September 16th, 2016
Posted July 11th, 2016
Tangent was restored to service on July 15th. Jobs that were idle in the batch queue before the hardware issue are now running and users can now submit new jobs.
CHPC will be a satellite site for a new HPC workshop on Workflows to be held on August 9 and 10, 9am-3pm MDT each day. The location of the workshop is still to be determined, based on enrollment.
Sunday August 7th - Saturday August 13th, 2016
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.