Summary The ability to search over large scientific datasets has become crucial to next‐generation scientific discoveries as data generated from scientific facilities grow dramatically. In previous work, we developed and deployed ScienceSearch, a search infrastructure for scientific data which uses machine learning to automate metadata creation. Our current deployment is deployed atop a container based platform at a HPC center. In this article, we present an evaluation and discuss our experiences with the ScienceSearch infrastructure. Specifically, we present a performance evaluation of ScienceSearch's infrastructure focusing on scalability trends. The obtained results show that ScienceSearch is able to serve up to 130 queries/min with latency under 3 s. We discuss our infrastructure setup and evaluation results to provide our experiences and a perspective on opportunities and challenges of our search infrastructure.

Experimental and observational instruments for scientific research (such as light sources, genome sequencers, accelerators, telescopes and electron microscopes) increasingly require High Performance Computing (HPC) scale capabilities for data analysis and workflow processing. Next-generation instruments are being deployed with higher resolutions and faster data capture rates, creating a big data crunch that cannot be handled by modest institutional computing resources. Often these big data analysis pipelines also require near real-time computing and have higher resilience requirements than the simulation and modeling workloads more traditionally seen at HPC centers. While some facilities have enabled workflows to run at a single HPC facility, there is a growing need to integrate capabilities across HPC facilities to enable cross-facility workflows, either to provide resilience to an experiment, increase analysis throughput capabilities, or to better match a workflow to a particular architecture. In this paper we describe the barriers to executing complex data analysis workflows across HPC facilities and propose an architectural design pattern for enabling scientific discovery using cross-facility workflows that includes orchestration services, application programming interfaces (APIs), data access and co-scheduling.

Scientific facilities are increasingly generating and handling large amounts of data from experiments and simulations. Next-generation scientific discoveries rely on insights derived from data, especially across domain boundaries. Search capabilities are critical to enable scientists to discover datasets of interest. However, scientific datasets often lack the signals or metadata required for effective searches. Thus, we need formalized methods and systems to automatically annotate scientific datasets from the data and its surrounding context. Additionally, a search infrastructure needs to account for the scale and rate of application data volumes. In this paper, we present ScienceSearch, a system infrastructure that uses machine learning techniques to capture and learn the knowledge, context, and surrounding artifacts from data to generate metadata and enable search. Our current implementation is focused on a dataset from the National Center for Electron Microscopy (NCEM), an electron microscopy facility at Lawrence Berkeley National Laboratory sponsored by the Department of Energy which supports hundreds of users and stores millions of micrographs. In this paper, we describe (a) our search infrastructure and model, (b) methods for generating metadata using machine learning techniques, and (c) optimizations to improve search latency, and deployment on an HPC system. We demonstrate that ScienceSearch is capable of producing valid metadata for NCEM's dataset and providing low-latency good quality search results over a scientific dataset.

The high performance computing (HPC) scheduling landscape is changing. Increasingly, there are large scientific computations that include high-throughput, data-intensive, and stream-processing compute models. These jobs increase the workload heterogeneity, which presents challenges for classical tightly coupled MPI job oriented HPC schedulers. Thus, it is important to define new analyses methods to understand the heterogeneity of the workload, and its possible effect on the performance of current systems. In this paper, we present a methodology to assess the job heterogeneity in workloads and scheduling queues. We apply the method on the workloads of three current National Energy Research Scientific Computing Center (NERSC) systems in 2014. Finally, we present the results of such analysis, with an observation that heterogeneity might reduce predictability in the jobs' wait time.

High performance computing centers have traditionally served monolithic MPI applications. However, in recent years, many of the large scientific computations have included high throughput and data-intensive jobs. HPC systems have mostly used batch queue schedulers to schedule these workloads on appropriate resources. There is a need to understand future scheduling scenarios that can support the diverse scientific workloads in HPC centers. In this paper, we analyze the workloads on two systems (Hopper, Carver) at the National Energy Research Scientific Computing (NERSC) Center. Specifically, we present a trend analysis towards understanding the evolution of the workload over the lifetime of the two systems.

The unprecedented parallelism of new supercomputing platforms poses tremendous challenges to achieving scalable performance for I/O intensive applications. Performance assessments using traditional I/O system and component benchmarks are difficult to relate back to application I/O requirements. However, the complexity of full applications motivates development of simpler synthetic I/O benchmarks as proxies to the full application. In this paper we examine the I/O requirements of a range of HPC applications and describe how the LLNL IOR synthetic benchmark was chosen as suitable proxy for the diverse workload. We show a procedure for selecting IOR parameters to match the I/O patterns of the selected applications and show it can accurately predict the I/O performance of the full applications. We conclude that IOR is an effective replacement for full-application I/O benchmarks and can bridge the gap of understanding that typically exists between stand-alone benchmarks and the full applications they intend to model.