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In recent years, we have witnessed rapid progress in large-scale molecular-dynamics simulations involving 10-100 million atoms. This progress has been led by highly efficient algorithms for massively parallel computers, immersive and interactive virtual environments for analyzing and steering simulations in real time, and data compression and mining schemes for input/output and knowledge discovery. As a result of these advances, dynamic fracture of materials with realistic microstructures can now be modeled atom-by-atom.
Aiichiro Nakano, Priya Vashishta, Rajiv K. Kalia, "Scalable Molecular-Dynamics, Visualization, and Data-Management Algorithms for Materials Simulations", Computing in Science & Engineering, vol. 1, no. , pp. 39-47, September/October 1999, doi:10.1109/5992.790586
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