Collaborative Research: ITR (ASE)+(sim): Virtual Laboratory for Earth and Planetary Materials Studies

该项目是化学家、材料科学研究人员、计算机科学家和地球物理学家之间的合作，旨在推进矿物特性数值模拟的最先进技术，主要是在非常高的温度和压力下。 它将创建一个虚拟社区实验室。 其目的是完善现有的第一原理计算矿物物理数值模拟代码，开发新的第一原理代码，开发新颖的视觉人机界面工具，通过门户网站和支持网格基础设施广泛使用这些工具，并使用这些数值工具研究地球深处矿物的结构、热力学和热弹性特性。 另一个部分着眼于土星卫星泰坦上冰的一些可能特性。 该项目的动机是了解地球和行星结构方面的一些重大挑战问题，包括：更好地了解岩浆硅酸盐熔体特征的热机械特性的变化；氢在近无水硅酸盐中的行为；外核中可能存在的铁合金的特性；以及土卫六上可能存在的环境中水冰的特性。 其他要讨论的主题包括涉及硅酸镁、铁和铝的固溶体的性质。 部分工作涉及开发改进的并行方法来解决稀疏线性代数问题和三维快速傅立叶变换。 为了促进合作，该项目包括开发基于网格的架构的研究，用于数值化学计算的提交、执行和分析。 其创新之处在于开发消息中继框架，以增强当前可用的通信和协作机制。 这将涉及 NaradaBrokering 系统 (NB) 的增强，以通过符合 WSRF 的 API 为插件 Web 服务提供支持。 NB还将进行扩展以支持GSI安全协议。 将通过门户网站提供对资源的共同访问。 其他开发将包括创建由 NB 基础设施支持的协作（多用户）可视化工具，专门设计用于在模拟正在进行时浏览复杂模拟的快照。 IT 工作还包括任务自动化和更复杂的网格调度程序的开发。 为了测试协作环境，两个非合作机构的研究生和博士后将接受社区建模系统使用的培训。 为了方便使用虚拟实验室及其工具，将举办教程研讨会。 该项目包括来自意大利和英国的国际合作伙伴，并计划举办有关数值模拟问题的国际研讨会。

This project is collaboration between chemists, materials science researchers, computer scientists and geophysicists to advance the state-of-the-art in the numerical modeling of the properties of minerals, primarily at very high temperatures and pressures. It will create a virtual community laboratory. The intent is to refine existing first-principles computational mineral physics numerical simulation codes, to develop new first-principles codes, to develop novel visual human-computer interface tools, to make these widely available through a web portal and supporting grid infrastructure, and to use these numerical tools to investigate the structural, thermodynamic and thermoelastic properties of minerals in the deep Earth. An additional component looks at some of the possible properties of ice on Titan, a moon of Saturn. The project is motivated by a number of grand challenge problems in understanding Earth and planetary structures including: developing a better understanding of the variation in thermo-mechanical properties of silicate melts characteristic of magma; the behavior of hydrogen in near-anhydrous silicates; the properties of possible iron alloys in the outer core; and the properties of water-ice in environments such as those that may exist on Titan. Other topics to be addressed include the properties of solid solutions involving magnesium, iron and aluminum silicates. Part of the work involves developing improved parallelized methods for solving sparse linear algebra problems and three-dimensional fast Fourier transforms. To facilitate collaboration, the project includes research on the development of a grid-based architecture for the submission, execution and analysis of numerical chemistry calculations. The innovative aspect of this will be the development of a message-relaying framework to augment the communication and collaboration mechanisms currently available. This will involve the augmentation of the NaradaBrokering system (NB) to provide support for plug-in web services through a WSRF-compliant API. NB will also be extended to support the GSI security protocol. Common access to resources will be provided through web portals. Additional development will include the creation of collaborative (multi-user) visualization tools, supported by the NB infrastructure, specifically designed to be useful in browsing a snapshot of a complex simulation while that simulation is in progress. IT work also includes the development of task automation and more sophisticated grid schedulers. To test the collaborative environment, graduate students and post-docs at two non-partner institutions will be trained in the use of the community modeling system. To facilitate use of the virtual laboratory and its tools, tutorial workshops will be held. The project includes international partners from Italy and the UK, and international workshops on the numerical simulation issues are planned.