We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) computations in both training scale and data diversity. It abstracts over message passing algorithms, allowing both reproduction of and comparison across algorithmic innovations that define nearest-neighbor convolution in GNNs. This work discusses a series of optimizations that have allowed scaling up the GFMs training to tens of thousands of GPUs on datasets consisting of hundreds of millions of graphs. Our GFMs use multitask learning (MTL) to simultaneously learn graph-level and node-level properties of atomistic structures, such as energy and atomic forces. Using over 154 million atomistic structures for training, we illustrate the performance of our approach along with the lessons learned on two state-of-the-art US Department of Energy (US-DOE) supercomputers, namely the Perlmutter petascale system at the National Energy Research Scientific Computing Center and the Frontier exascale system at Oak Ridge Leadership Computing Facility. The HydraGNN architecture enables the GFM to achieve near-linear strong scaling performance using more than 2000 GPUs on Perlmutter and 16,000 GPUs on Frontier.

The traditional approach for assessing the performance of scientific applications on HPC platforms consists in executing these applications on these platforms. But conducting these real-world experiments comes with several difficulties. Besides being often time-, labor-, and resource-intensive, experiments are limited to application and platform configurations at hand, thus precluding the exploration of "what if?" scenarios. A way to resolve these difficulties is to resort to simulation. The main concern, then, is that of simulation accuracy. For a simulation to be accurate, the parameters that define the behavior of the simulation models can be calibrated with respect to ground-truth executions. Simulation calibration, in the current state of the art, relies, at best, on labor-intensive manual procedures. We propose an automated simulation calibration approach, and apply this approach to the specific context of the simulation of MPI applications on leadership class HPC platforms. This poster will motivate the development of this approach and detail our methodology and results.

The ever-increasing volumes of scientific data combined with sophisticated techniques for extracting information from them have led to the increasing popularity of ensemble workflows which are a collection of runs of individual workflows. A traditional approach followed by scientists to run ensembles is to rely on simple scripts to execute different runs and manage resources. This approach is not scalable and is error-prone, thereby motivating the development of workflow management systems that specialize in executing ensembles on HPC clusters. However, when the size of both the ensemble and the target system reach extreme scales, existing workflow management systems face new challenges that hamper their efficient execution. In this paper, we describe our experience scaling an ensemble workflow from the computational biology domain from the early design stages to the execution at extreme scale on Summit, a leadership class supercomputer at the Oak Ridge National Laboratory. We discuss challenges that arise when scaling ensembles to several million runs on thousands of HPC nodes. We identify challenges with composition of the ensemble itself, its execution at large scale, post-processing of the generated data, and scalability of the file system. Based on the experience acquired, we develop a generic vision of the capabilities and abstractions to add to existing workflow management systems to enable the execution of ensemble workflows at extreme scales. We believe that the understanding of these fundamental challenges will help application teams along with workflow system developers with designing the next generation of infrastructure for composing and executing extreme-scale ensemble workflows.

Abstract Science applications preparing for the exascale era are increasingly exploring in situ computations comprising of simulation‐analysis‐reduction pipelines coupled in‐memory. Efficient composition and execution of such complex pipelines for a target platform is a codesign process that evaluates the impact and tradeoffs of various application‐ and system‐specific parameters. In this article, we describe a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for composing parametric studies on coupled applications, and Savanna, a runtime engine for orchestrating and executing campaigns of codesign experiments. This toolset facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage versus compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next‐generation simulations that make use of online processing techniques. We illustrate the design of Cheetah and Savanna, and present application examples that use this framework to conduct codesign studies on small clusters as well as leadership class supercomputers.

The FAIR principles of open science (Findable, Accessible, Interoperable, and Reusable) have had transformative effects on modern large-scale computational science. In particular, they have encouraged more open access to and use of data, an important consideration as collaboration among teams of researchers accelerates and the use of workflows by those teams to solve problems increases. How best to apply the FAIR principles to workflows themselves, and software more generally, is not yet well understood. We argue that the software engineering concept of technical debt management provides a useful guide for application of those principles to workflows, and in particular that it implies reusability should be considered as ‘first among equals’. Moreover, our approach recognizes a continuum of reusability where we can make explicit and selectable the tradeoffs required in workflows for both their users and developers.To this end, we propose a new abstraction approach for reusable workflows, with demonstrations for both synthetic workloads and real-world computational biology workflows. Through application of novel systems and tools that are based on this abstraction, these experimental workflows are refactored to rightsize the granularity of workflow components to efficiently fill the gap between end-user simplicity and general customizability. Our work makes it easier to selectively reason about and automate the connections between trade-offs across user and developer concerns when exposing degrees of freedom for reuse. Additionally, by exposing fine-grained reusability abstractions we enable performance optimizations, as we demonstrate on both institutional-scale and leadership-class HPC resources.

The campaign is an experimentation construct for codesign activity wherein multiple researchers carry out computational experiments that individually contribute to a shared goal. The larger objective of our research is a system that exists in the experimental environment that constructs a knowledge representation of campaigns and products both produced and consumed such that the campaign can as efficient as possible and the products richly contextualized for reuse. Using campaign experiments running on the Summit machine at Oak Ridge National Labs, we demonstrate early results of support for discovery queries and for detecting when two sweeps are similar.

Scientific data collections grow ever larger, both in terms of the size of individual data items and of the number and complexity of items. To use and manage them, it is important to directly address issues of robust and actionable provenance. We identify three key drivers as our focus: managing the size and complexity of metadata, lack of a priori information to match usage intents between publishers and consumers of data, and support for campaigns over collections of data driven by multi-disciplinary, collaborating teams. We introduce the Hoarde abstraction as an attempt to formalize a way of looking at collections of data to make them more tractable for later use. Hoarde leverages middleware and systems infrastructures for scientific and technical data management. Through the lens of a select group of challenging data usage scenarios, we discuss some of the aspects of implementation, usage, and forward portability of this new view on data management.

With the growing computational complexity of science and the complexity of new and emerging hardware, it is time to re-evaluate the traditional monolithic design of computational codes. One new paradigm is constructing larger scientific computational experiments from the coupling of multiple individual scientific applications, each targeting their own physics, characteristic lengths, and/or scales. We present a framework constructed by leveraging capabilities such as in-memory communications, workflow scheduling on HPC resources, and continuous performance monitoring. This code coupling capability is demonstrated by a fusion science scenario, where differences between the plasma at the edges and at the core of a device have different physical descriptions. This infrastructure not only enables the coupling of the physics components, but it also connects in situ or online analysis, compression, and visualization that accelerate the time between a run and the analysis of the science content. Results from runs on Titan and Cori are presented as a demonstration.

One of the core issues across computer and computational science today is adapting to, managing, and learning from the influx of "Big Data". In the commercial space, this problem has led to a huge investment in new technologies and capabilities that are well adapted to dealing with the sorts of human-generated logs, videos, texts, and other large-data artifacts that are processed and resulted in an explosion of useful platforms and languages (Hadoop, Spark, Pandas, etc.). However, translating this work from the enterprise space to the computational science and HPC community has proven somewhat difficult, in part because of some of the fundamental differences in type and scale of data and timescales surrounding its generation and use. We describe a forward-looking research and development plan which centers around the concept of making Input/Output (I/O) intelligent for users in the scientific community, whether they are accessing scalable storage or performing in situ workflow tasks. Much of our work is based on our experience with the Adaptable I/O System (ADIOS 1.X), and our next generation version of the software ADIOS 2.X [1].

As we continue toward exascale, scientific data volume is continuing to scale and becoming more burdensome to manage. In this paper, we lay out opportunities to enhance state of the art data management techniques. We emphasize well-principled data compression, and using it to achieve progressive refinement. This can both accelerate I/O and afford the user increased flexibility when she interacts with the data. The formulation naturally maps onto enabling partitioning of the progressively improving-quality representations of a data quantity into different media-type destinations, to keep the highest priority information as close as possible to the computation, and take advantage of deepening memory/storage hierarchies in ways not previously possible. Careful monitoring is requisite to our vision, not only to verify that compression has not eliminated salient features in the data, but also to better understand the performance of massively parallel scientific applications. Increased mathematical rigor would be ideal,to help bring compression on a better-understood theoretical footing, closer to the relevant scientific theory, more aware of constraints imposed by the science, and more tightly error-controlled. Throughout, we highlight pathfinding research we have begun exploring related these topics, and comment toward future work that will be needed.

One-Way Wave Equation Migration (OWEM) is a depth migration algorithm used for seismic imaging. A parallel version of this algorithm is widely implemented using MPI. Heterogenous architectures that use GPUs have become popular in the Top 500 because of their performance/power ratio. In this paper, we discuss the methodology and code transformations used to port OWEM to GPUs using OpenACC, along with the code changes needed for scaling the application up to 18,400 GPUs (more than 98%) of the Titan leadership class supercomputer at Oak Ridget National Laboratory. For the individual OpenACC kernels, we achieved an average of 3X speedup on a test dataset using one GPU as compared with an 8-core Intel Sandy Bridge CPU. The application was then run at large scale on the Titan supercomputer achieving a peak of 1.2 petaflops using an average of 5.5 megawatts. After porting the application to GPUs, we discuss how we dealt with other challenges of running at scale such as the application becoming more I/O bound and prone to silent errors. We believe this work will serve as valuable proof that directive-based programming models are a viable option for scaling HPC applications to heterogenous architectures.