Supercomputers and their effect on molecular dynamics
Peter Rissland, Yuefan Deng · IEEE Potentials · 2005
The latest advances in supercomputing have given us the possibility to perform 70 trillion floating point operations per second, i.e., teraflops. IBM's Blue Gene/L (BG/L) prototype supercomputer is approximately one fiftieth the size and consumes one-fourteenth the power of the Earth Simulator in delivering the same floating-point operations. A field that could greatly benefit from the supercomputer's help is molecular dynamics (MD). MD is the evolutionary study of a system with many interacting atoms, such as those in nano-materials and in biomolecules, over long periods of time. During MD simulations, the majority of computer resources are consumed on force calculations. Supercomputers are the only viable means to generate results with significant temporal and spatial resolutions for these complex systems.