The role of PC cluster computing in nano science


A very useful tool to study nano science is numerical modeling using computers. We first put the atoms in place, and then calculate the electron density resulting from their mutual interaction. Since the computing power required is enormous, these calculations are usually performed using expensive high-power supercomputers.


Cluster computing means that we gather a large number of commodity PCs and make them function together as a single supercomputer. Since the components used in a PC cluster are mass-produced and are readily available, the cost of building a PC cluster is very small compared to a commercial supercomputer of similar computing power. In the Physics Department of HKUST, we have built a PC cluster with 80 desktop PCs. It allows us to perform very large scale and realistic simulations of nano and other quantum mechanical systems. It is extremely cost-effective and is an indispensable tool in the theoretical modeling of physical systems.




集群式計算機在納米科學研究上的應用



數值模擬是納米科研中一個很重要的工具。我們首先想象把原子放在特定的地方，讓它們組成一個納米系統，然後計算出它們的電子分佈。因為牽涉的計算量非常龐大，所以這些計算一般都需要運算性能非常高而且非常昂貴的超級電腦。


所謂「集群式電腦」就是把大量的個人電腦集合在一起，讓它們的功能加起來，可以比美超級電腦。因為「集群式電腦」所用的都是一些大量生產、隨意可以買到的配件，裝配一部集群式電腦的價錢比起一部性能相若的超級電腦便宜得多。在科大物理系，我們裝配了一部由80部個人電腦組成的集群式電腦。這部電腦的成本效益相當高，它現正被廣泛利用在物理系統的超大型數值模擬上。

	Part of the PC cluster in the Physics Department of HKUST 組成科大物理系集群電腦的部份個人電腦
	Electron density of a single-wall carbon nanotube from numerical simulation 單壁納米碳管的電子分佈 (數值模擬結果)
	Electron density of Rh atoms on W surface from numerical simulation Rh原子在鎢金屬表面的電子分佈 (數值模擬結果)
	Electron density of carbon monoxide adsorbed on platinum surface from numerical simulation 一氧化碳份子附在白金表面的電子分佈 (數值模擬結果)

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Last updated: March 26, 2004