As the performance of computers increases, theoretical methods continue to improve the prediction and rationalization, not only of gas-phase molecular structures, but also of molecular dynamics and chemical kinetics of complex systems. With our newly-designed supercomputer cluster we are now poised to explore ultrafast non-equilibrium dynamics of complex energy landscapes pertinent to physical, chemical, and biological processes. The structure interconversions which involve multiple degrees of freedom, such as conformational changes in biological macromolecules, can now be modeled (see abstracts below), and the ensemble convergence can be achieved at increasingly longer time scales.

Beowulf supercomputer cluster at our laboratory currently features 32 dual quad-core E5345 Intel Xeon compute nodes (Dell Power Edge 1950/2950), 12 GB RAM/node, ~20 TB of network-attached disk storage, an LTO-3 tape library for easy backups, and a 1 GigE interconnection mesh [PPS handout]. Linux-based software structure of the cluster provides an efficient control of system resources which facilitates both distributed and parallel calculations. System health and functionality are maintained and constantly monitored by HPC crew of Caltech's IMSS. Hardware framework of the cluster can be easily expanded to accommodate up to four 42U racks fully loaded with computer equipment.