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Title of Journal: Chin Sci Bull

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Abbravation: Chinese Science Bulletin

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SP Science China Press

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DOI

10.1002/ppul.22586

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1861-9541

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Application of the Mole85 supercomputer Probing

Authors: Ji Xu XiaoWei Wang XianFeng He Ying Ren Wei Ge JingHai Li
Publish Date: 2011/07/01
Volume: 56, Issue: 20, Pages: 2114-2118
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Abstract

Discrete computer simulations are quite helpful in understanding dynamic structures in complex systems Recently using the Mole85 supercomputer and molecular dynamics simulations as a “computational microscope” we simulated the dynamic structure of a whole H1N1 influenza virion in solution for the first time at the atomic level In total 300 million atoms in a periodic cube with an edge length of 1485 nm were simulated Using 288 low level hybrids with 1728 C2050 GPUs and a software package developed specifically for the hardware the simulation executed 770 ps/d with an integration time step of 1 fs and analyzed the dynamic structure With the tremendous computational power of GPUs efficient software packages for various hardware designs and consistent physical models more challenging applications will be carried out in the near futureThis article is published under an open access license Please check the Copyright Information section for details of this license and what reuse is permitted If your intended use exceeds what is permitted by the license or if you are unable to locate the licence and reuse information please contact the Rights and Permissions team

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