The National Institute for Computational Sciences

High Performance Computing in Chemistry Workshop 2011



Attendees at the High Performance Computing in Chemistry Workshop 2011 were able to learn and run on the Cray XT5 system Kraken, the world’s fastest academic supercomputer. Kraken is housed in the National Science Foundation–funded supercomputing center managed by the University of Tennessee's National Institute for Computational Sciences (NICS), which is a part of the Joint institute for Computational Sciences (JICS) and located at Oak Ridge National Laboratory.

The original HPC in Chemistry workshop was held two summers ago and provided a good introduction to HPC topics including the Message Passing Interface (MPI), Pthreads, OpenMP, MADNESS, and more. The 2011 workshop organizers welcomed suggestions for new HPC topics, and the workshop provided a more in-depth discussion of the topics, and additional topics which included general-purpose computation on Graphics Processing Units (GPGPU).

Workshop presentations were held in the mornings, followed by hands on parallel coding in the afternoon. This provided an invaluable opportunity to learn, code, and interact with some of the top researchers in the HPC community.

Course Objectives included:

  • to introduce chemistry/physics students to the concepts, tools, and methods of modern HPC
  • to enable them to start using and in particular developing applications for high-performance computers
  • to provide the resources and knowledge necessary for further independent advancement
Workshop presentations, tutorials, and instructions can be found at: HPC in Chemistry