Scientific Cloud Computing

The JFEFF Graphical User Interface is a user-friendly environment for the FEFF9 code, which calculates spectroscopic and material properties for molecules and crystals. It is widely used in the X-ray Absorption Spectroscopy and Electron Energy Loss Spectroscopy communities.

JFEFF can create a virtual cluster in the EC2 cloud and run a FEFF calculation on the virtual cluster. The calculation is fully automated and controlled from the graphical environment. Thus calculations that are too demanding for the user's personal computer can be done in the EC2 cloud without any additional effort from the user. (A valid Amazon Web Services account is required to cover per-hour cloud usage charges. New users can use the courtesy "Demo" function for trial purposes.)

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For example, our collaborators wanted to run FEFF9 calculations of the XANES of Actinide complexes. They were glad to now have two options to choose from:

  • Run the calculation overnight on Windows laptop : 12 hours, inconvenient;
  • Run on EC2 cloud using a cloud cluster with 10 dual-core "feff9" nodes : 1 hour, $1.65