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发表于 2006-1-23 12:23:11
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翻译页面地址:http://www.equn.com/eon/about.htm
What is EON?
什么是 EON?
A common problem in theoretical chemistry, condensed matter physics and materials science is the calculation of the time evolution of an atomic scale system where, for example, chemical reactions and/or diffusion occur. Generally the events of interest are quite rare (many orders of magnitude slower than the vibrational movements of the atoms), and therefore direct simulations, tracking every movement of the atoms, would take thousands of years of computer calculations on the fastest present day computer before a single event of interest can be expected to occur, hence the name EON, which is an immeasurable period of time.
一个在理论化学方面的很普通的问题, 涉及到凝聚体物理学、材料科学,例如:化学反应和扩散发生的时间。某些我们感兴趣的现象是非常罕见的(例如一些以极小的数量级速度运动的原子),所以用当前最为快速的计算机直接模拟、跟踪一个可能每天仅仅只能唯一观察到一次的我们期望它能运动的原子,需要花费成千上万年的计算机处理时间,所以我们将我们的项目命名为 EON,它是一段不可计量的时间。
The Henkelman Research Group is interested in calculating the long time dynamics of systems. We have developed a method for doing this through distributed computing where a server sends out small data packets for calculation to clients, e.g. over the internet. So, instead of the entire calculation being done on a single processor, it is done on many client computers worldwide. After finishing it's calculation, each client computer sends it's results back to the server, which summarizes the results and sends out more jobs.
Henkelman 研究小组对长时间动力学系统的模拟演算很感兴趣。我们设计了一种能通过分布式计算将小数据包从服务器分发到互联网上的客户端上来完成模拟演算过程的方法。因此,我们无须将整个过程都交给一台单独的大型机模拟,取而代之的是来自全世界志愿者们的计算机。当各个小数据包的计算结束后,客户端会自动将结果返回给服务器,服务器将分发新的数据包给客户端。
You can help by downloading and running our client, and thereby donating your free processor time to the eon project for as long as you like. See our download page for further instructions on downloading and running eon.
如果您喜欢 EON 项目,您可以通过下载并运行我们开发的客户端程序来捐献您的闲置处理时间。请浏览我们的下载页面,您可以了解到更多关于下载、安装、使用方面的详情。
Scientific Overview
学术总览
The Henkelman Research Group is interested in calculating the long time dynamics of systems. We have developed a method for doing this, using the dimer method for saddle point finding combined with the kinetic Monte Carlo to advance the system over barriers. This method has been used to study island formation and growth. An aluminum system was used to develop a serial implementation of our methods. This project will be devoted to ice growth.
Henkelman 研究小组对长时间动力学系统的模拟演算很感兴趣。我们设计了一种寻找马鞍点二聚物法与蒙特卡罗法相结合的方法。这种方法曾用于研究海岛的形态与形成。我们在一个铝制的系统上进行了多次试验。该项目可以用于研究冰的形成。
In broad strokes, a system is advanced along a series of minimum energy configurations which are all separated from one another by one first order saddle point. From each new minimum structure, a set of independent dimer searches is launched. The dimers crawl up the potential basin away from the minimum and converge upon saddle points. After a sufficient number of saddles are found, the searches are stopped, and one is chosen. This is done by weighted each possible process (defined by a saddle point) by the rate for that process. The rate of a process is based upon the energy barrier required to cross the corresponding saddle point, and a harmonic prefactor. The system is advanced over the chosen process and the process is repeated.
在主要的冲程里,系统将规律性地沿着从一个马鞍点到另一个马鞍点的方向高度分化。从而得到一系列新的极小结构,它是一套独立的可按二聚物查寻法展开的结构。二聚物查寻法将沿着从极小值点到马鞍点的路径运作。当一个合理的数字在马鞍点附近被发现后,查寻过程就结束了。这是一种衡量各种可能性的曲率速度的过程(由马鞍点定义)。越过马鞍点和前因子所需的能量决定该过程的速度。这个系统是目前研究可重复的选择过程的最为先进的技术。
Our method is particularly suited to distributed computing. The swarm of dimer searches launched from each minimum (from the server) are independent and can be run on separate machines (clients). Furthermore, only a tiny amount of data is needed to initiate each search on the clients and report the results back to the server. The small communication requirements means that the system can be implemented over the internet. Finally, it is not critical to get results back from searches. If a search goes bad, or a client does not report a results, the server can simply go on without it, or farm more searches out to different machine.
我们的方法特别适合分布式计算。二聚体查寻法可以从各个独立的极小值(由服务器分配)开始在分布于世界各地的计算机(客户端)上同时开始。再者,往返于服务器和客户端之间的数据包是极小的。小通信意味这这个系统可以在互联网络上得到完美的实现。最终,它将从查寻过程中得到非临界的结果。如果查寻过程出错,或者某一客户端不返回结果,服务器可能在缺少这一计算结果的情况下继续运作,或者将该数据包分配给其他机器计算。 |
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