Computational Resources in the Chemistry Department

Chemistry Department Computing Resources

July 24, 2013
by Patrick McMahon
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Computers and Computing in the Chemistry Department

Equipment, software and information for computing in chemistry and biochemistry.

The chemistry computational facility houses over 3600 CPU cores, 43,000 GPU cores, 8.1 Terabytes of RAM, and 1.1 Petabyte of Storage across a dozen clusters connected by 10 Gb and 40 Gb high speed Ethernet interconnects.

The Department’s computational facility is split between a recently constructed server room, located in the Department of Chemistry and Biochemistry (Room 211BRL) and a smaller existing server room also in the Department in 119 Lammot DuPont Lab (119 LDL). The new server room was constructed in 2007 to accommodate over 400 nodes with 40 tons of cooling and 400 amps of 208 Volt power. It is currently used to house clusters for several research groups, and operates at approximately 70% capacity. Both server rooms are connected to each other by local redundant single-mode gigabit fiber and 10 gigabit multi-mode fiber optic cable.

In addition to these two server rooms, the Department maintains a computer teaching lab in Brown Lab 221. This room is outfitted with seventeen terminals connected to the two server rooms by dedicated high speed gigabit networking. Using these terminals, students and faculty can access Linux, Mac and Windows desktops that connect with the departments resources contained in the server room. The teaching room is also outfitted with projection equipment for the instructors terminal to serve both as a teaching center for computational chemistry, and as an available resource for the students to use to access the software and hardware between classes and after hours.