Computation

Computer ClusterMembers of the Department of Chemistry have access to a broad range of computational resources, including university-wide, departmental, and individual research group resources.

University Resources

Boston University offers an impressive array of resources for high performance computing and visualization:

  • Research Computing Services (RCS) and the associated Computer Graphics Laboratory. The Department makes extensive use of computers hosted at the Shared Computing Cluster. The Boston University Shared Computing Cluster (SCC) is the first Boston University high performance computing resource located off of the Boston University campus. The SCC is located in Holyoke, MA, site of the LEED Platinum certified Massachusetts Green High Performance Computing Center (MGHPCC) where energy is plentiful, clean, and inexpensive. Two pairs of 10Gigabit Ethernet network connections between the MGHPCC and the BU campus provide extremely fast data transfer between the two locations.
  • The Boston University Center for Computational Science (CCS) was founded in 1990 to coordinate and promote computationally based research, to foster computational science education, and to provide a forum for the multidisciplinary exchange of ideas among researchers, educators and students. CCS works in close collaboration with the Boston University the Scientific Computing and Visualization Group (SCV).
  • The Center for Advanced Genomic Technology (CAGT) comprises the research core of Boston University’s bioinformatics program. The CAGT’s facility contains the Biowulf Linux Cluster, an IBM eServer xSeries with a 260-compute node system provided with 30 TB of shared storage.
  • Boston University also maintains a number of site-licenses for scientific, statistical, and mathematical software including Gaussian, CHARMm, Discovery Studio, Mathematica, MATLAB, SAS, and SPSS.

Departmental Resources

The Department of Chemistry also hosts a number of resources, including a shared file storage server, a research group webserver, and a departmental intranet to make it easy to find key departmental information. Many research groups also make use of the resources hosted by the affiliated Center for Center for Molecular Discovery (CMD), which maintains an extensive chemical database and inventory system used by a number of research groups. The department also has personnel expertise in molecular modeling and computational chemistry as well as system administration.

Research Groups Resources

Several Department of Chemistry research groups maintain their own computing clusters for large scale calculations. Additionally, groups have any number of workstations for smaller scale calculations and visualizations to facilitate their individual research needs. While generally maintained by individual groups, there is extensive additional support available from departmental and university resources if needed.

Computer Servers