SUMMARY: Complex computational experiments in Systems Biology, such as fitting model parameters to experimental data, can be challenging to perform. Not only do they frequently require a high level of computational power, but the software needed to run the experiment needs to be usable by scientists with varying levels of computational expertise, and modellers need to be able to obtain up-to-date experimental data resources easily. We have developed a software suite, the Systems Biology Software Infrastructure (SBSI), to facilitate the parameter-fitting process. SBSI is a modular software suite composed of three major components: SBSINumerics, a high-performance library containing parallelized algorithms for performing parameter fitting; SBSIDispatcher, a middleware application to track experiments and submit jobs to back-end servers; and SBSIVisual, an extensible client application used to configure optimization experiments and view results. Furthermore, we have created a plugin infrastructure to enable project-specific modules to be easily installed. Plugin developers can take advantage of the existing user-interface and application framework to customize SBSI for their own uses, facilitated by SBSI's use of standard data formats. AVAILABILITY AND IMPLEMENTATION: All SBSI binaries and source-code are freely available from http://sourceforge.net/projects/sbsi under an Apache 2 open-source license. The server-side SBSINumerics runs on any Unix-based operating system; both SBSIVisual and SBSIDispatcher are written in Java and are platform independent, allowing use on Windows, Linux and Mac OS X. The SBSI project website at http://www.sbsi.ed.ac.uk provides documentation and tutorials.

Numerical simulations of the strong nuclear force, known as quantum chromodynamics or QCD, have proven to be a demanding, forefront problem in high-performance computing. In this report, we describe a new computer, QCDOC (QCD On a Chip), designed for optimal price/performance in the study of QCD. QCDOC uses a six-dimensional, low-latency mesh network to connect processing nodes, each of which includes a single custom ASIC, designed by our collaboration and built by IBM, plus DDR SDRAM. Each node has a peak speed of 1Gigaflops and two 12,288node, 10+ Teraflops machines are to be completed in the fall of 2004. Currently, a 512 node machine is running, delivering efficiencies as high as 45% of peak on the conjugate gradient solvers that dominate our calculations and a 4096-node machine with a cost of $1.6M is under construction. This should give us a price/performance less than $1per sustained Megaflops.