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Center for High Performance Computing
Research Computing and Data 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 and data 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, advanced networking, and more.
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Upcoming Events:
Update to redwood idle session management following August 20, 2024 downtime
Posted September 3rd, 2024
Redwood Cluster Operating System Updated to Rocky Linux 8.10
Posted August 21st, 2024
Allocation Requests for Fall 2024 are Due September 1st, 2024
Posted August 7th, 2024
Allocation Requests for Summer 2024 are Due June 1st, 2024
Posted May 1st, 2024
CHPC Downtime: Tuesday March 5 starting at 7:30am
Posted February 8th, 2024
Two upcoming security related changes
Posted February 6th, 2024
Allocation Requests for Spring 2024 are Due March 1st, 2024
Posted February 1st, 2024
CHPC ANNOUNCEMENT: Change in top level home directory permission settings
Posted December 14th, 2023
CHPC Spring 2024 Presentation Schedule Now Available
CHPC PE DOWNTIME: Partial Protected Environment Downtime -- Oct 24-25, 2023
Posted October 18th, 2023
CHPC INFORMATION: MATLAB and Ansys updates
Posted September 22, 2023
CHPC SECURITY REMINDER
Posted September 8th, 2023
CHPC is reaching out to remind our users of their responsibility to understand what the software being used is doing, especially software that you download, install, or compile yourself. Read More...News History...
Prediction of Crystal Structures from First Principle Calculations
By Albert M. Lund1,2, Gabriel I. Pagola4, Anita M. Orendt2, Marta B. Ferraro4, and Julio C. Facelli2,3
1Department of Chemistry; 2Center for High Performance Computing; 3Department of Biomedical Informatics, University of Utah 4Departamento de Física and IFIBA (CONICET) Facultad de Ciencias Exactas y Naturales, University of Buenos Aires
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.
Read the article in Chemical Physics Letters.
System Status
General Environment
General Nodes | ||
---|---|---|
system | cores | % util. |
kingspeak | 958/972 | 98.56% |
notchpeak | 2400/3148 | 76.24% |
lonepeak | 1745/1932 | 90.32% |
Owner/Restricted Nodes | ||
system | cores | % util. |
ash | Status Unavailable | |
notchpeak | 13526/21940 | 61.65% |
kingspeak | 1664/4092 | 40.66% |
lonepeak | 136/416 | 32.69% |
Protected Environment
General Nodes | ||
---|---|---|
system | cores | % util. |
redwood | 549/628 | 87.42% |
Owner/Restricted Nodes | ||
system | cores | % util. |
redwood | 2803/6440 | 43.52% |