Collaborative Research: CSR--AES: Interactive Parallel Platforms for Multi-Experiment Computational Studies

科学家和工程师越来越依赖于计算研究，包括从工程设计-空间探索到药物设计等领域的多个实验（模拟软件的运行）。这个合作项目为一个系统开发了基础，该系统促进了涉及大量实验的交互式计算研究，允许用户根据部分结果连续监控和引导研究如何展开。该工作特别针对工程设计应用，包括在紧耦合并行机上运行的中小型模拟问题，并强调：（1）对整个研究的更高级别的用户控制;（2）在进行新的计算时重复使用先前实验的数据;（3）依靠应用程序和系统软件之间的更紧密耦合来动态管理系统资源;以及（4）基于公共组件架构（CCA）的软件重用和更可渗透的系统/求解器级接口的标准化。该系统架构建立在SCIRun 2框架之上，并包括用于将高级用户规范转换为所需实验的模块，用于将并行机器资源分配给实验以优化研究进度的模块，以及用于估计模拟时间和资源成本的数值方法和算法。这项工作的主要影响预计在工程设计中，对其他类别的生物医学和几何建模应用具有更广泛的适用性。 该项目还将具有重要的教育应用，为学生创造动手模拟探索体验，并通过培训系统计算机科学家，深入了解特定的科学领域，模拟框架和数值求解器接口。

Scientists and engineers increasingly rely upon computational studiesinvolving multiple experiments (runs of simulation software) in domainsranging from engineering design-space exploration to drug design.This collaborative project develops foundations for a system thatfacilitates interactive computational studies involving large numbers ofexperiments, permitting the user to continuously monitor and steer howthe study unfolds, based on partial results. The work specificallytargets engineering design applications involving small-to-medium sizesimulation problems running on tightly-coupled parallel machines, andemphasizes (1) higher-level user control of the overall study; (2) reuseof data from prior experiments in carrying forward new computations; (3)dynamic management of system resources by relying on a tighter couplingbetween application and system software; and (4) software reuse based oncommon component architecture (CCA) compliance and standardization of amore permeable system-/solver-level interface.The system architecture builds upon the SCIRun2 framework andincorporates modules for translating high-level user specifications intorequired experiments, for allocating parallel machine resources toexperiments to optimize study progress, and numerical methods andalgorithms for estimating simulation time and resource costs.The primary impact of the work is expected in engineering design, withbroader applicability to additional classes of biomedical and geometricmodeling applications. The project will also have important educationalapplications, by creating hands-on simulated exploration experiences forstudents, and by training system computer scientists with a deepunderstanding of specific scientific domains, simulation frameworks, andnumerical solver interfaces.