Scientific Cloud Computing

WIEN2k is a state-of-the-art Density Functional Theory package for calculating electronic structure of materials.  It is widely used and has a browser-based GUI named w2web.

We have ported SC2IT-bash to w2web. A user can now select "cloud" as "Type of Execution". W2web+SC2IT then prepares a suitable cloud cluster in the EC2 cloud, copies over the WIEN2k input files, and runs the WIEN2k calculation in the cloud. The cloud cluster contains a precompiled version of WIEN2k for this purpose. The results are copied back when the calculation is complete, and the cloud cluster is then terminated. Note that the user does not have to access the cloud cluster at all. No command-line effort is required.

WIEN2k on the cloud shows similar parallellization performance as on a local opteron cluster. This is shown in the speedup curve to the right.