Collaborative Research: Continued Support for Development of a Distributed Computing Infrastructure for Computational Thermodynamics in Petrology

合作研究：继续支持岩石学计算热力学分布式计算基础设施的开发

• 批准号: 0609680
• 负责人: Mark Ghiorso
• 金额: $ 13.1万
• 依托单位: OFM Research
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-10-01 至 2009-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0609680&HistoricalAwards=false
• 关键词: Collaborative; Research; Continued; Support; Development

This proposal seeks funding for software development and expanded capabilities of a distributed computing infrastructure to support computational thermodynamics (CT) needs of the petrological community. The effort is aimed at creation of a library of CT functions and methods that execute on a centralized computing cluster (server). This server resource is in turn made available to networked remote clients via a languageindependent, low-bandwidth Internet communication protocol. Server capabilities include methods to retrieve thermodynamic properties of stoichiometric phases, mineral solid solutions, mixed volatile phases, and multicomponent silicate liquids as well as the ability to perform both homogeneous and heterogeneous equilibrium calculations using an internally consistent thermodynamic database. Remote clients, which may be user written, can call upon server compute resources as if referencing local software libraries. Java applets are provided for download that address specific applications (e.g., thermodynamic properties of mineral phases, calculations of solid-liquid equilibria, postentrapment crystallization in melt inclusions). It is also proposed to incorporate solubility models for sulfur and mixed volatiles in molten silicate liquids as server capabilities as well as models for the thermodynamic properties of molten sulfide liquids. In addition, the server-code will be restructured to run efficiently in a multi-processor environment. On the client-side, the objective is to make improvements in the MELTS applet, and to provide a number of other specialized tools including a generic geothermometer applet that will allow the user to manipulate an internally consistent thermodynamic database of mineral solid solution properties in order to configure and utilize mineral geothermometers tailored to specific parageneses. A significant objective of this proposal is to construct a prototype application that demonstrates the utility of a CT distributed computing environment to the development and execution of computational fluid dynamics (CFD) code. A prototype CFD client will be built that addresses the process of volcanic conduit convection. This client will rely on accurate accounting of phase equilibria, enthalpy, density and physical properties all provided by the CT server infrastructure.Intellectual merit of this proposal is that it will provide a global community of researchers and students with the ability to perform sophisticated calculations in computational thermodynamics and to utilize these results directly in their own work or indirectly from within applications that they develop on remote computer systems. CT calculations are often difficult to code and time-consuming to test; reliable results often require optimized hardware. The CT server project empowers the petrologic community with stateof-the-art tools and offers a reliable platform for their execution.Broader impact of this proposal is that it will fund an Internet resource that could have a significant impact on the global scientific community. There are currently in excess of 1,000 users of MELTS and related CT clients per day logged from our server, with a large percentage of users from outside the US and with over half the usage originating from classroom activity. If this proposal is funded the CT server will remain operational and resource enhancements resulting from funding will likely increase usage significantly. Additionally, both graduate and undergraduate student training is an integral aspect of achieving the research objectives of this proposal.

该建议寻求用于软件开发的资金，并扩大了分布式计算基础架构的功能，以支持岩石学界的计算热力学（CT）需求。这项工作旨在创建在集中式计算集群（服务器）上执行的CT函数库和方法库。该服务器资源又可以通过与语言的低型互联网通信协议提供给网络远程客户端。服务器功能包括检索化学计量阶段，矿物质固体溶液，混合挥发性阶段以及多组分硅液体的热力学特性的方法，以及使用内部一致的热力学数据库同时和异质平衡计算的能力。可以用户写的远程客户端可以打电话给服务器计算资源，就好像引用本地软件库一样。提供Java小程序供下载，以解决特定的应用程序（例如，矿物相的热力学特性，固体液体平衡的计算，熔体融合物中的填充结晶）。还建议将熔融硅酸盐液体中的硫和混合挥发物作为服务器功能以及熔融硫化物液体的热力学特性的模型结合起来。此外，将重组服务器代码在多处理器环境中有效运行。在客户端，目标是对融化小程序进行改进，并提供许多其他专业工具，包括通用的地热计小问题，该工具将使用户能够操纵内部一致的矿物质固体解决方案的热力学数据库，以配置并利用针对特定特定副群的矿物米米。该建议的一个重要目的是构建一个原型应用程序，该应用程序证明了CT分布式计算环境对计算流体动力学（CFD）代码的开发和执行的实用性。将建立一个原型CFD客户端，以解决火山导管对流的过程。该客户将依赖于CT服务器基础架构提供的相位平衡，焓，密度和物理特性的准确核算。该提案的智慧优点在于，它将为全球研究人员和学生提供一个在计算热力学中执行复杂计算的能力，并在计算热力学中执行成熟的计算，并在其自身的工作或独立范围内直接使用这些成果来开发这些结果或在他们范围内开发的，以便他们从内部进行了这些成果。 CT计算通常很难编码和耗时的测试；可靠的结果通常需要优化的硬件。 CT服务器项目赋予了岩石学界的工具，并为其执行提供了可靠的平台。该提案的BOADER影响是，它将为互联网资源提供可能对全球科学界产生重大影响的互联网资源。目前，每天都有超过1,000个熔体和相关CT客户端从我们的服务器记录下来的，其中大部分来自美国以外的用户，超过一半的用法来自课堂活动。如果该提案获得资金，则CT服务器将保持运行，资金产生的资源增强功能可能会大大增加使用。此外，研究生和本科生培训都是实现该建议的研究目标的组成部分。