Facilities and Centers
Computational Facilities
Researchers in the department of Chemistry and Biochemistry have access to some of the most advanced computational resources in the world. The department houses two large parallel clusters for our researchers; the Bunch-of-Boxes (BoB) and Biocomplexity clusters are distributed memory supercomputers that efficiently split quantum chemistry, molecular dynamics, and bioinformatics calculations over many processors. BoB is a 256 processor Xeon cluster that was rated as one of the world's top 500 fastest computers. In 2005, we added 128 Opteron (64 bit) processors as well as 5 TB of storage to create a new Biocomplexity cluster. These clusters are housed in a specially-designed chilled facility in the Stepan chemistry building and are connected to the research groups via gigabit fiber optic links.
Notre Dame's Center for Research Computing houses additional 256-processor Xeon and 608-processor Opteron clusters for shared use with other university research groups.
Most of the theoretical and computational groups also maintain state-of-the-art test, development, and visualization clusters for student use. Computational chemistry classes are taught in a Unix computer classroom in Nieuwland hall, and students can access to their data through a wireless network that covers the entire campus.
