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.

Python's ease of use and rich collection of numeric libraries make it an excellent choice for rapidly developing scientific applications. However, composing these libraries to take advantage of complex heterogeneous nodes is still difficult. To simplify writing multi-device code, we created Parla, a heterogeneous task-based programming framework that fully supports Python's scientific programming stack. Parla's API is based on Python decorators and allows users to wrap code in Parla tasks for parallel execution. Parla arrays enable automatic movement of data between devices. The Parla runtime handles resource-aware mapping, scheduling, and execution of tasks. Compared to other Python tasking systems, Parla is unique in its parallelization of tasks within a single process, its GPU context and resource-aware runtime, and its design around gradual adoption to provide easy migration of and integration into existing Python applications. We show that Parla can achieve performance competitive with hand-optimized code while improving ease of development.

Network contention is a significant factor affecting the performance of communication intensive operations like All to all exchanges used for transpose operations of multi-dimensional FFTs on modern supercomputing systems. Over the last decade InfiniBand has become anincreasingly popular interconnect for deploying these systems. However, no practical schemes exist that allow the users of these systems to perform these communication operations in a network-to-pology-aware manner. In this paper we propose multiple schemes to create network topology-aware communication schedules for All to all FFT operations that reduce the volume of contention encountered by the operations. Through careful study and analysis of communication performance we derive critical factors that result in network contention in large scale InfiniBand clusters. We propose enhancements to our topology discovery service to generate the path matrix in a scalable and efficient manner. Through our techniques, we are able to significantly reduce the amount of network contention observed during the Alltoall / FFT operations. The results of our experimental evaluation indicate that our proposed technique is able to deliver up to a 12% improvement in the communication time of P3DFFT at 4,096 processes.

The goal of any scheduler is to satisfy user's demands for computation and achieve a good performance in overall system utilization by efficiently assigning jobs to resources. However, the current state-of-the-art scheduling techniques do not intelligently balance node allocation based on the total bandwidth available between switches - that leads to over subscription. Additionally, poor placement of processes can lead to network congestion and poor performance. In this paper, we explore the design of a network-topology-aware plugin for the SLURM job scheduler for modern InfiniBand-based clusters. We present designs to enhance the performance of applications with varying communication characteristics. Through our techniques, we are able to considerably reduce the amount of network contention observed during the Alltoall / FFT operations. The results of our experimental evaluation indicate that our proposed technique is able to deliver up to a 9% improvement in the communication time of P3DFFT at 512 processes. We also see that our techniques are able to increase the performance of microbenchmarks that rely on point-to-point operations up to 40% for all message sizes. Our techniques were also able to improve the throughput of a 512-core cluster by up to 8%.

In this paper, we present a new out-of-core sort algorithm, designed for problems that are too large to fit into the aggregate RAM available on modern supercomputers. We analyze the performance including the cost of IO and demonstrate the fastest (to the best of our knowledge) reported throughput using the canonical sortBenchmark on a general-purpose, production HPC resource running Lustre. By clever use of available storage and a formulation of asynchronous data transfer mechanisms, we are able to almost completely hide the computation (sorting) behind the IO latency. This latency hiding enables us to achieve comparable execution times, including the additional temporary IO required, between a large sort problem (5TB) run as a single, in-RAM sort and our out-of-core approach using 1/10th the amount of RAM. In our largest run, sorting 100TB of records using 1792 hosts, we achieved an end-to-end throughput of 1.24TB/min using our general-purpose sorter, improving on the current Daytona record holder by 65%.

Over the last decade, InfiniBand has become an increasingly popular interconnect for deploying modern supercomputing systems. However, there exists no detection service that can discover the underlying network topology in a scalable manner and expose this information to runtime libraries and users of the high performance computing systems in a convenient way. In this paper, we design a novel and scalable method to detect the InfiniBand network topology by using Neighbor-Joining techniques (NJ). To the best of our knowledge, this is the first instance where the neighbor joining algorithm has been applied to solve the problem of detecting InfiniBand network topology. We also design a network-topology-aware MPI library that takes advantage of the network topology service. The library places processes taking part in the MPI job in a network-topology-aware manner with the dual aim of increasing intra-node communication and reducing the long distance inter-node communication across the InfiniBand fabric.

It is an established fact that the network topology can have an impact on the performance of scientific parallel applications. However, little work has been done to design an easy to use solution inside a communication library supporting a parallel programming model where the complexities of making the application performance network topology agnostic is hidden from the end user. Similarly, the rapid improvements in networking technology and speed are resulting in many commodity clusters becoming heterogeneous, with respect to networking speed. For example, switches and adapters belonging to different generations (SDR - 8 Gbps, DDR - 16 Gbps and QDR - 36 Gbps speeds in InfiniBand) are integrated into a single system. This leads to an additional challenge to make the communication library aware of the performance implications of heterogeneous link speeds. Accordingly, the communication library can perform optimizations taking link speed into account. In this paper, we propose a framework to automatically detect the topology and speed of an InfiniBand network and make it available to users through an easy to use interface. We also make design changes inside the MPI library to dynamically query this topology detection service and to form a topology model of the underlying network. We have redesigned the broadcast algorithm to take into account this network topology information and dynamically adapt the communication pattern to best fit the characteristics of the underlying network. To the best of our knowledge, this is the first such work for InfiniBand clusters. Our experimental results show that, for large homogeneous systems and large message sizes, we get up to 14% improvement in the latency of the broadcast operation using our proposed network topology-aware scheme over the default scheme at the micro-benchmark level. At the application level, the proposed framework delivers up to 8% improvement in total application run-time especially as job size scales up. The proposed network speed-aware algorithms are able to attain micro-benchmark performance on the heterogeneous SDR-DDR InfiniBand cluster to perform on par with runs on the DDR only portion of the cluster for small to medium sized messages. We also demonstrate that the network speed aware algorithms perform 70% to 100% better than the naive algorithms when both are run on the heterogeneous SDR-DDR InfiniBand cluster.

AWM-Olsen is a widely used ground motion simulation code based on a parallel finite difference solution of the 3-D velocity-stress wave equation. This application runs on tens of thousands of cores and consumes several million CPU hours on the TeraGrid Clusters every year. A significant portion of its run-time (37% in a 4,096 process run), is spent in MPI communication routines. Hence, it demands an optimized communication design coupled with a low-latency, high-bandwidth network and an efficient communication subsystem for good performance. In this paper, we analyze the performance bottlenecks of the application with regard to the time spent in MPI communication calls. We find that much of this time can be overlapped with computation using MPI non-blocking calls. We use both two-sided and MPI-2 one-sided communication semantics to re-design the communication in AWM-Olsen. We find that with our new design, using MPI-2 one-sided communication semantics, the entire application can be sped up by 12% at 4K processes and by 10% at 8K processes on a state-of-the-art InfiniBand cluster, Ranger at the Texas Advanced Computing Center (TACC).

Presents the welcome message from the conference proceedings.