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Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC Computing Grid (WLCG), is not trivial. Due to the complexity and size of these infrastructures, it is not feasible to deploy experimental test-beds at large scales merely for the purpose of comparing and evaluating alternate designs. An alternative is to study the behaviours of these systems using simulation. This approach has been used successfully in the past to identify efficient and practical infrastructure designs for High Energy Physics (HEP). A prominent example is the Monarc simulation framework, which was used to study the initial structure of the WLCG. New simulation capabilities are needed to simulate large-scale heterogeneous computing systems with complex networks, data access and caching patterns. A modern tool to simulate HEP workloads that execute on distributed computing infrastructures based on the SimGrid and WRENCH simulation frameworks is outlined. Studies of its accuracy and scalability are presented using HEP as a case-study. Hypothetical adjustments to prevailing computing architectures in HEP are studied providing insights into the dynamics of a part of the WLCG and candidates for improvements. 

The CyberInfrastructure (CI) has been the object of intensive research and development in the last decade, resulting in a rich set of abstractions and interoperable software implementations that are used in production today for supporting ongoing and breakthrough scientific discoveries. A key challenge is the development of tools and application execution frameworks that are robust in current and emerging CI configurations, and that can anticipate the needs of upcoming CI applications. This paper presents WRENCH, a framework that enables simulation-driven engineering for evaluating and developing CI application execution frameworks. WRENCH provides a set of high-level simulation abstractions that serve as building blocks for developing custom simulators. These abstractions rely on the scalable and accurate simulation models that are provided by the SimGrid simulation framework. Consequently, WRENCH makes it possible to build, with minimum software development effort, simulators that that can accurately and scalably simulate a wide spectrum of large and complex CI scenarios. These simulators can then be used to evaluate and/or compare alternate platform, system, and algorithm designs, so as to drive the development of CI solutions for current and emerging applications.