Molecular dynamics comes of age: 320 billion atom simulation on BlueGene/L
Molecular dynamics comes of age: 320 billion atom simulation on BlueGene/L
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DOI：
10.1142/s0129183106010182
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发表时间：
2006-12-01
影响因子：
1.9
通讯作者：
Lomdahl, Peter S.
中科院分区：
文献类型：
--
作者：
Kadau, Kai;Germann, Timothy C.;Lomdahl, Peter S.
随着计算能力的提高，分子动力学模拟在材料科学、化学、物理和其他科学领域变得越来越重要。我们在Livermore的包含131072个IBM PowerPC440处理器的BlueGene/L架构上演示了经典分子动力学代码SPaSM的弱缩放和强缩放。最多达3200亿个原子以双倍精度被模拟，相当于一块边长为1.56 μ m的立方固体铜。
As computational power is increasing, molecular dynamics simulations are becoming more important in materials science, chemistry, physics, and other fields of science. We demonstrate weak and strong scaling of our classical molecular dynamics code SPaSM on Livermore's BlueGene/L architecture containing 131072 IBM PowerPC440 processors. A maximum of 320 billion atoms have been simulated in double precision, corresponding to a cubic piece of solid copper with an edge length of 1.56 mu m.