New Scratch File System Available in the General Environment
Posted: May 15, 2019
CHPC Summer Presentation Schedule Now Available
- Slurm Basics: Thur, May 30, 1-2 pm
- XSEDE Summer Boot Camp: June 3-6, 9am - 3pm, with 1 hr break 11am-noon.
- Hands-on Intro to Linux
- part 1: Tue, June 11, 1-3 pm
- part 2: Thur, June 13, 1-3 pm
- part 3: Tue, June 18, 1-3 pm
Issue with some cluster compute and interactive nodes - 5/13/2019 at 5pm
New GPU nodes added to Notchpeak
Posted: May 8, 2019
XSEDE HPC Monthly Workshop: Summer Boot Camp June 3-9, 2019
Also FYI: Petascale Computing Institute
Allocation Requests for Summer 2019 are Due June 1st, 2019
Posted: May 6, 2019
New Enforcement of Interactive Node Usage Policy
Posted: April 4, 2019
CHPC Spring 2019 Newsletter
New Notchpeak partition for general use
posted: March 20th, 2019
Registration Open for 2019 RMACC HPC Symposium
Symposium will take place May 21-23, University of Boulder, Colorado.
CHPC Fall 2018 Newsletter
News History...
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
General Environment
| General Nodes | ||
|---|---|---|
| system | cores | % util. |
| ember | 588/948 | 62.03% |
| kingspeak | 828/844 | 98.1% |
| notchpeak | 972/1212 | 80.2% |
| lonepeak | 224/1100 | 20.36% |
| Owner/Restricted Nodes | ||
| system | cores | % util. |
| ash | 7052/7292 | 96.71% |
| notchpeak | 1576/1720 | 91.63% |
| ember | 464/1164 | 39.86% |
| kingspeak | 4696/5520 | 85.07% |
| lonepeak | 340/400 | 85% |
Protected Environment
| General Nodes | ||
|---|---|---|
| system | cores | % util. |
| redwood | 32/500 | 6.4% |
| Owner/Restricted Nodes | ||
| system | cores | % util. |
| redwood | 3216/3216 | 100% |