Keynote: Atomistic simulations using thousands of CPUs

E.M. BRINGA

Buenos Aires

Congreso; HPC 2010 Symposium; 2010

Advances in massively parallel computing have lead to new challenges in the resolution of numerical problems. For instance, strategies for solving coupled differential equations are not the same for a desktop computer than for a computer with hundreds of thousands of CPUs. In this presentation I will discuss simulations of materials which have been carried out in thousands of CPUs in various supercomputers, including some simulations in BlueGene/L (BGL) using 64,000 CPUs. These simulations describe the behavior of materials at the atomic scale, using techniques like molecular dynamics (MD) and Monte Carlo (MD), and can display novel material properties which arise from the complexity of collective atomic behavior under extreme conditions. The spatial scale given by the inter-atomic interactions allows for a natural resolution of problems that appear when this behavior is extrapolated to the continuum scale, as in the case of a discontinuity at the front of a shock wave. I will discuss some pathways for future development, including advances using novel algorithms and calculations in Graphic Processing Units (GPUs). http://hpc2010.hpclatam.org/