Exascale packages for atomistic simulations from nanoscience to drug design
Joint Laboratory for Petascale Computing Workshop (JLPC) 2010
Publication Type: Talk
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From drug development to low-energy consumption electronics, as development costs are exploding, demands are building for accurate computational tools that will provide efficient in-silico prediction. While progress has been considerable it is not yet sufficient: such demands can only be met by exascale computing that will allow the simulation, at the quantum mechanical level, of millions of atoms for milliseconds or more. Remarkably, the various pieces necessary to achieve this level of computation are now becoming available, from various disciplines, ranging from physics and materials science to chemistry and biochemistry. The challenge, and it is considerable, is to bring together all these tools, from highly parallelizable ab initio packages to multi length and time scale algorithms, to leverage efficiently the next generation of computers. The EXATOM project, submitted to the G8 Research Councils Initiative, brings together four groups, from Canada (Université de Montréal), France (CEA et INRIA), Germany (Karlsruhe Institute of Technology) and the United States (University of Illinois at Urbana Champaign), cumulating extensive experience through the whole spectrum of these disciplines and high performance computational techniques. Building on their access to state-of-the-art software packages, i.e. BigDFT and NAMD, as well as recent developments on quantum mechanical/molecular mechanics algorithms and time accelerated methods, the EXATOM project will produce a highly parallel time-accelerated simulation package with force-matching ab-initio based force-field and parsimonious use of data storage, allowing quasi-quantum mechanical calculations of systems with ten of thousands of atoms on a time scale reach 1 ms. pdf
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