SI2-SSE: Fingerprinting Scientific Codes to Verify and Create Compatible System Software Environments

每个计算科学应用程序都需要支持软件(代码库、数据文件、其他程序)才能正常运行。然而，运行复杂科学应用程序的计算机系统由管理员不断更新，以添加新功能、修复错误和堵塞安全漏洞。这些都是必要的更改，但用户需要知道“系统中是否有什么更改会破坏他/她的代码”。当在编译或开发代码的另一台计算机上运行代码时，也会出现类似的问题：“新系统是否拥有运行我的应用程序所需的所有支持软件？”这项建议描述了一项计划，用于开发软件能力，以静态和动态地对科学应用程序进行指纹识别，以回答这两个问题，并因此测试新系统的兼容性，或确定新的更新是否会产生有害影响。我们建议的软件系统将有五个主要组件：指纹格式；创建一种类型指纹的应用程序的静态分析；检查系统是否满足指纹中定义的需求的系统验证器；动态分析，以发现只有在运行时才能检测到的应用程序依赖关系；以及Composer功能，用于自动定义满足特定指纹要求的Rock集群管理系统。所有开发的软件都将是开源的，并可免费获得。几乎每个使用计算机的人都看到了类似以下的消息：“已安装新的更新程序，您必须重新启动计算机。”有时，应用程序会因为这些更新而中断。这项提议的更广泛的影响是，对于广泛的科学应用，我们将能够通过验证代码的指纹来确定新系统或现有系统是否兼容。由于科学应用程序可能对底层软件更改非常敏感，因此可以在浪费时间和精力在生产系统上运行大规模应用程序之前检测到不兼容性。当这些应用程序被用作科学发现的基础时，我们更有必要将计算环境和应用程序一起视为实验设备，我们需要更好地了解其配置。我们相信，该建议的编写者能力可以通过开发应用程序正常运行所需的完全描述性目录来产生转换影响。在这个模拟输出被用来推动政策的时代，这种科学重现性的影响远远超出了学术完整性的概念。

Every computational science application requires supporting software (code libraries, data files, other programs) to run properly. However, the computer systems that complex scientific applications run on are continuously updated by administrators to add new capabilities, fix bugs, and plug security holes. These are necessary changes, but a user needs to know if "something changed in the system that will break his/her code". A similar question arises when running a code on a different computer from which it was compiled or developed: "does the new system have all the necessary support software to run my applications?" This proposal describes a plan for developing the software capability to both statically and dynamically "fingerprint" a scientific application to answer those two questions and therefore test for compatibility of new system or determine if a new update could have deleterious effects. Our proposed software system will have five major components: fingerprint format, static analysis of an application to create one type of fingerprint, a system verifier that checks if a system satisfies the needs defined in a fingerprint, dynamic analysis to find applications dependencies only detectable at run time, and a composer capability to automatically define a Rocks cluster managed system that will fulfill the requirements of a specific fingerprint. All software developed will be open-source and freely available.Nearly every person who uses a computer has seen messages similar to "new updates have been installed, you must restart your computer." Sometimes, applications break because of these updates. This proposal's broader impact is that, for a wide variety of scientific applications, we will be able to determine if a new system or an existing system is compatible by verifying the code's fingerprint. Since, scientific applications can be very sensitive to underlying software changes, it will be possible to detect incompatibility before wasting time and energy to run a large-scale application on an production systems. When these applications are used as the basis of scientific discovery, it becomes even more imperative that we view the computing environment and application together as an experimental apparatus whose configuration we need to better understand. We believe that the composer capability of this proposal can have the transformational impact by developing fully- descriptive catalogs of what an application needs to function properly. In the era in which simulation output is being used to drive policy, this kind of scientific reproducibility has impact well beyond the notions of academic completeness.