Instant Supercomputer!

Solvent effects, ionic liquids, drug design, sampling strategies

Setting up the Instant Supercomputer Background: Thirty years ago, chemists and chemistry teachers who wished to use computational techniques to address chemical problems needed access to large, centralized computing facilities. Modern computer clusters have made high performance computing more accessible, however, they still require some expertise to maintain and can be expensive. An alternative solution is to enlist our “Instant Supercomputer!” to utilize existing computers, e.g., library or student labs, for large-scale research quality calculations. Computer cycles can be harvested during the night and weekends while leaving the originally installed operating system untouched. Our main intent is to introduce computational chemistry to students through an interactive science demonstration featuring the construction of a temporary supercomputer.

Our goal is to underscore the importance of the cooperative spirit of science in a global age using the connection of solitary laptops to form a supercomputer. In recent workshops, students have been encouraged to bring their laptops to build a one-day “Instant Supercomputer!” that could potentially rank among the world’s fastest for an exciting chemistry demonstration. The student’s machines are booted off a custom CD consisting of Linux, VMD visualization software, and the NAMD molecular dynamics package.* Over the course of an hour all machines are cabled together and used to compute a portion of an modern on-going chemistry problem. The “Instant Supercomputer!” project was recently presented in San Juan, PR providing researchers and students an opportunity to do “public science” to solve a research problem with a real time audience, rather than disseminating prior results.

Instant Supercomputer Acknowledgements: Gratitude is expressed to the American Chemical Society (ACS) Innovative Projects Fund Grant for sponsorship of the "Connecting Resources, Connecting Others: Supercomputing in the Global Age" instant supercomputer workshop held in San Juan, Puerto Rico during the SERMACS 2009 conference. A partnership with the Computers in Chemistry Division (COMP) of the ACS and "FlashMob I" creator Dr. Patrick Miller of D.E. Shaw & Co is highly appreciated.

*To use NAMD, you must agree to the folowing license and must register the software.