Productivity from day one on supercomputers that leverage new technologies requires significant preparation. An institution that procures a novel system architecture often lacks sufficient institutional knowledge and skills to prepare for it. Thus, the "Center of Excellence" (CoE) concept has emerged to prepare for systems such as Summit and Sierra, currently the top two systems in the Top 500. This paper documents CoE experiences that prepared a workload of diverse applications and math libraries for a heterogeneous system. We describe our approach to this preparation, including our management and execution strategies, and detail our experiences with and reasons for using different programming approaches. Our early science and performance results show that the project enabled significant early seismic science with up to a l4X throughput increase over Cori. In addition to our successes, we discuss our challenges and failures so others may benefit from our experience.

Understanding the characteristics and requirements of applications that run on commodity clusters is key to properly configuring current machines and, more importantly, procuring future systems effectively. There are only a few studies, however, that are current and characterize realistic workloads. For HPC practitioners and researchers, this limits our ability to design solutions that will have an impact on real systems. We present a systematic study that characterizes applications with an emphasis on communication requirements. It includes cluster utilization data, identifying a representative set of applications from a U.S. Department of Energy laboratory, and characterizing their communication requirements. The driver for this work is understanding application sensitivity to a tapered fat-tree network. These results provided key insights into the procurement of our next generation commodity systems. We believe this investigation can provide valuable input to the HPC community in terms of workload characterization and requirements from a large supercomputing center.

Six of the ten fastest supercomputers in the world in 2014 use a torus interconnection network for message passing between compute nodes. Torus networks provide high bandwidth links to near-neighbors and low latencies over multiple hops on the network. However, large diameters of such networks necessitate a careful placement of parallel tasks on the compute nodes to minimize network congestion. This paper presents a methodological study of optimizing application performance on a five-dimensional torus network via the technique of topology-aware task mapping. Task mapping refers to the placement of processes on compute nodes while carefully considering the network topology between the nodes and the communication behavior of the application. We focus on the IBM Blue Gene/Q machine and two production applications - a laser-plasma interaction code called pF3D and a lattice QCD application called MILC. Optimizations presented in the paper improve the communication performance of pF3D by 90% and that of MILC by up to 47%.

Predictable performance is important for understanding and alleviating application performance issues; quantifying the effects of source code, compiler, or system software changes; estimating the time required for batch jobs; and determining the allocation requests for proposals. Our experiments show that on a Cray XE system, the execution time of a communication-heavy parallel application ranges from 28% faster to 41% slower than the average observed performance. Blue Gene systems, on the other hand, demonstrate no noticeable run-to-run variability. In this paper, we focus on Cray machines and investigate potential causes for performance variability such as OS jitter, shape of the allocated partition, and interference from other jobs sharing the same network links. Reducing such variability could improve overall throughput at a computer center and save energy costs.

The placement of tasks in a parallel application on specific nodes of a supercomputer can significantly impact performance. Traditionally, this task mapping has focused on reducing the distance between communicating tasks on the physical network. This minimizes the number of hops that point-to-point messages travel and thus reduces link sharing between messages and contention. However, for applications that use collectives over sub-communicators, this heuristic may not be optimal. Many collectives can benefit from an increase in bandwidth even at the cost of an increase in hop count, especially when sending large messages. For example, placing communicating tasks in a cube configuration rather than a plane or a line on a torus network increases the number of possible paths messages might take. This increases the available bandwidth which can lead to significant performance gains. We have developed Rubik, a tool that provides a simple and intuitive interface to create a wide variety of mappings for structured communication patterns. Rubik supports a number of elementary operations such as splits, tilts, or shifts, that can be combined into a large number of unique patterns. Each operation can be applied to disjoint groups of processes involved in collectives to increase the effective bandwidth. We demonstrate the use of Rubik for improving performance of two parallel codes, pF3D and Qbox, which use collectives over sub-communicators.

The performance of massively parallel applications is often heavily impacted by the cost of communication among compute nodes. However, determining how to best use the network is a formidable task, made challenging by the ever increasing size and complexity of modern supercomputers. This paper applies visualization techniques to aid parallel application developers in understanding the network activity by enabling a detailed exploration of the flow of packets through the hardware interconnect. In order to visualize this large and complex data, we employ two linked views of the hardware network. The first is a 2D view, that represents the network structure as one of several simplified planar projections. This view is designed to allow a user to easily identify trends and patterns in the network traffic. The second is a 3D view that augments the 2D view by preserving the physical network topology and providing a context that is familiar to the application developers. Using the massively parallel multi-physics code pF3D as a case study, we demonstrate that our tool provides valuable insight that we use to explain and optimize pF3D's performance on an IBM Blue Gene/P system.