PNNL

Scientists and engineers at PNNL draw on signature capabilities in chemistry, Earth sciences, and data analytics to advance scientific discovery and create solutions to the nation's toughest challenges in energy resilience and national security. We’re looking for motivated candidates in the areas of data science, high-performance computing, cybersecurity, software engineering, and computational mathematics and statistics to join our teams.

Let's talk!

Stop by our recruiting table (JF44) during the Supercomputing Job Fair on Wednesday, November 15th from 10 a.m. to 3 p.m. to learn more about what it's like working for a national laboratory and the exciting scientific breakthroughs happening at PNNL. 

Search available PNNL computing jobs.

 

 

Department of Energy Booth Activities (Booth #243)

Featured Speaker: Mahantesh Halappanavar

ExaGraph: Graph and combinatorial methods for enabling exascale applications

Tuesday, November 14, 3:15 p.m. (MST)

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this presentation, we survey the algorithmic and software development activities performed under the auspices of ExaGraph and detail experimental results from GPU-accelerated pre-exascale and exascale systems.

Booth Demonstration: Marco Minutoli

Maximizing the Influence at the ExaScale with Ripples

Wednesday, November 15, 10:00 a.m. (MST), Demo Station 2

The influence maximization problem is the problem of identifying a small set of highly influential nodes from a network.  In this demo, we will showcase Ripples, the influence maximization software package that is developed at Pacific Northwest National Laboratory, with contributions from Washington State University and North Carolina State University.  The demo will start by introducing fundamentals of the optimization framework used by the state-of-the-art algorithms for Influence Maximization. We will introduce important science use-cases. We will provide an overview of how to efficiently implement the state-of-the-art Influence Maximization algorithms on pre-ExaScale systems (Summit) and ExaScale system (Frontier) and the lessons we learned along the way. We will show how to build and run Ripples and analyze its output. We will conclude by showing our latest results on Frontier and exiting new research directions.

PNNL presentations, workshops, and organized sessions

Sunday, November 12

Third International Symposium on Quantitative Codesign of Supercomputers (SQCS'23) Panel Discussion

Workshop: Third International Symposium on Quantitative Codesign of Supercomputers

Session: 10:50 a.m. - 12:25 p.m. MST, Location: 506

PNNL Panelist: James (Jim) Ang

Summary: Five esteemed HPC experts give an update on recent developments at their institutions and provide their views on this year's panel questions, followed by a moderated discussion.

2nd International Workshop on Cyber Security in High Performance Computing (S-HPC 2023)

Workshop: 2:00 p.m. - 5:30 p.m. MST, Location: 505

PNNL Organizer(s): Kevin Barker, Andres Marquez

Summary: Security in multi-user, large-scale computing endeavors, including High-Performance Computing (HPC) and Cloud, has traditionally been an "operational" challenge (i.e., restrict access and usage to certified users). However, as more areas of public interest rely on such computing capabilities and infrastructures, a hands-off approach to security in favor of performance and power is becoming imprudent at best. READ MORE.

6th International Workshop on Emerging Parallel Distributed Runtime Systems and Middleware

Workshop: 2:00 p.m. - 5:30 p.m. MST, Location: 503-504

PNNL Organizer(s): Joshua Suetterlein, Joseph Manzano

Summary: The role of runtime and middleware has evolved over the past several years as we have begun the exascale era. For leadership class machines, advanced runtime technology not only plays an important role in task scheduling and management but also has gained prominence in providing consistent memory across accelerator architectures, intelligent network routing, and performance portability, among other properties. READ MORE.

IA^3 2023 - 13th Workshop on Irregular Applications: Architectures & Algorithms

Workshop: 2:00 p.m. - 5:30 p.m. MST, Location: 702

PNNL Organizer(s): Vito Giovanni Castellana, John Feo, Marco Minutoli, Antonino Tumeo

Summary: Due to the heterogeneous datasets they process, data intensive applications employ a diverse set of methods and data structures, exhibiting irregular memory accesses, control flows, and communication patterns. Current supercomputing systems are organized around components optimized for data locality and bulk synchronous computations. READ MORE.

cuAlign: Scalable Network Alignment on GPU Accelerators

Workshop: IA^3 2023 - 13th Workshop on Irregular Applications: Architectures & Algorithms

Session: 4:30 p.m. - 5:30 p.m. MST, Location: 702

PNNL Presenter(s): SM Ferdous, Mahantesh Halappanavar

Summary: Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary.

Domain-Aware Performant AI-Based Compression

Workshop: PDSW23: 8th International Parallel Data Systems Workshop

Session: 4:06 p.m. - 4:11 p.m. MST, Location: 607

PNNL Presenter(s): Luanzheng Guo, Nathan Tallent, Jan Strube

Summary: Microscopes play a critical role in scientific discoveries. A grand challenge in microscopy-based research is to manage the significantly high data volume and velocity of data generation while ensuring real-time analysis and closed-loop microscope operation. READ MORE.

 

Monday, November 13

Workshop on Artificial Intelligence and Machine Learning for Scientific Applications (AI4S)

Workshop: 9:00 a.m. - 5:30 p.m. MST, Location: 501-502

PNNL Organizer(s): Gokcen Kestor

Summary: Artificial intelligence (AI) is a game-changing technology that has shown tremendous advantages and improvements in algorithms, implementation, and applications. We have seen many successful stories of applying AI to scientific applications. READ MORE.

Enabling Scalable VQE Simulation on Leading HPC Systems

Workshop: Fourth International Workshop on Quantum Computing Software

Session: 10:30 a.m. - 10:50 a.m. MST, Location: 603

PNNL Presenter(s): Meng Wang, Fei Hua, Chenxu Liu, Nicholas Bauman, Karol Kowalski, Ang Li

Summary: Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. READ MORE.

MEMQSim: Highly Memory-Efficient and Modularized Quantum State-Vector Simulation

Workshop: Fourth International Workshop on Quantum Computing Software

Session: 10:50 a.m. - 11:10 a.m. MST, Location: 603

PNNL Presenter(s): Bo Fang, Ang Li

Summary: We introduce a highly memory-efficient state vector simulation of quantum circuits premised on data compression, harnessing the capabilities of both CPUs and GPUs. We have elucidated the inherent challenges in architecting this system, while concurrently proposing our tailored solutions. READ MORE.

QASMTrans: A QASM Quantum Transpiler Framework for NISQ Devices

Workshop: Fourth International Workshop on Quantum Computing Software

Session: 2:40 p.m. - 3:00 p.m. MST, Location: 603

PNNL Presenter(s): Fei Hua, Meng Wang, Bo Peng, Chenxu Liu, Muqing Zheng, Samuel Stein, Ang Li

Summary: In the field of Quantum Computing, transpilation plays a crucial role in converting high-level quantum circuits into versions that are specific to the underlying quantum devices. This process necessitates a consideration of a range of factors, such as the basis gate set, device topology, error profile, and other constraints. READ MORE.

A Reference Implementation for a Quantum Message Passing Interface

Workshop: Fourth International Workshop on Quantum Computing Software

Session: 4:30 p.m. - 4:50 p.m. MST, Location: 603

PNNL Presenter(s): Yue Shi, Tommy Nguyen, Samuel Stein, Tim Stavenger, Marvin Warner, Ang Li

Summary: Practical applications of quantum computing are currently limited by the number of qubits that can be set with reasonable fidelities for each system. Therefore, a distributed quantum computing system with multiple quantum computers coherently connected is highly demanding. READ MORE.

 

Tuesday, November 14

Optimizing Workflow Performance by Elucidating Semantic Data Flow

Session: Research Posters Display, 10:00 a.m. - 5:00 p.m. MST, Location: DEF Concourse

PNNL Author(s): Nathan Tallent

Summary: Distributed scientific workflows are becoming data-intensive, and the data movement through storage systems often causes bottleneck. Therefore, it is critical to understand data flow. READ MORE.

 

Simulating Application Agnostic Process Assignment for Graph Workloads on Dragonfly and Fat Tree Topologies

Session: Research Posters Display, 10:00 a.m. - 5:00 p.m. MST, Location: DEF Concourse

PNNL Author(s): Sayan Ghosh, Joshua Suetterlein, Nathan Tallent

Summary: Distributed-memory graph applications are dominated by communication and synchronization overheads. For such applications, the communication pattern comprises of variable-sized data exchanges between process neighbors in a process graph topology, which unlike process grid for rectangular problems is difficult to optimize for enhancing the locality in a sustainable fashion. READ MORE.

 

Simulating Quantum Systems with NWQ-Sim on HPC

Session: Research Posters Display, 10:00 a.m. - 5:00 p.m. MST, Location: DEF Concourse

PNNL Author(s): Ang Li

Summary: NWQ-Sim is a cutting-edge quantum system simulation environment designed to run on classical multi-node, multi-CPU/GPU heterogeneous HPC systems. In this work, we provide a brief overview of NWQ-Sim and its implementation in simulating quantum circuit applications, such as the transverse field Ising model. READ MORE.

 

The Impact of Process Topology on RMA Programming Models: A Study on NERSC Perlmutter

Session: Research Posters Display, 10:00 a.m. - 5:00 p.m. MST, Location: DEF Concourse

PNNL Author(s): Nikodemos Koutsoheras, Sayan Ghosh, Nathan Tallent, Joshua Suetterlein

Summary: Remote Memory Access (RMA) provides an alternate mechanism for data movement by separating communication with synchronization, exposing remote memory access features via one-sided communication semantics to a global address space. Performance of the most popular asynchronous RMA interfaces like MPI RMA and SHMEM has steadily improved over the past years due to better software/hardware support from the vendors and community-driven programming model standardization efforts. READ MORE.

Graph Algorithms in HPC

Session: 10:30 a.m. - 12:00 p.m. MST, Location: 401-402

Session Chair: Marco Minutoli

Summary: This session will include three presentations: Efficient Maximal Biclique Enumeration on GPUs, A GPU Algorithm for Detecting Strongly Connected Components, and PeeK: A Prune-Centric Approach for K Shortest Path Computation. READ MORE.

 

Introducing Azure Quantum Elements:  Accelerating Scientific Discovery

Session: 10:30 a.m., MSFT Booth

PNNL Presenter: Wendy Shaw

Summary: In this session Dr. Alexis Mills, chemist and a Microsoft Machine Learning Engineer, will present Azure Quantum Elements and explore how advancements in cloud technologies, artificial intelligence, high performance computing, and quantum computing are accelerating progress for scientists around the world.  Dr. Mills will also be joined by a special guest from Pacific Northwest National Lab, Dr. Wendy Shaw, to highlight how Azure Quantum Elements will be used to help them accelerate their discoveries.

Wednesday, November 15

The Simple Cloud-Resolving E3SM Atmosphere Model Running on the Frontier Exascale System

Session: ACM Gordon Bell Climate Finalists Presentations

Presentation: 10:30 a.m. - 11:00 a.m. MST, Location: 501-502

PNNL Author(s): Ruby Leung

Summary: We present an efficient and performance portable implementation of the Simple Cloud Resolving E3SM Atmosphere Model (SCREAM). SCREAM is a full featured atmospheric global circulation model with a nonhydrostatic dynamical core and state-of-the-art parameterizations for microphysics, moist turbulence and radiation. READ MORE.

Improving Memory Interfacing in HLS-Generated Accelerators with Custom Caches

Session: Best Research Poster Presentations

Presentation: 10:30 a.m. - 12:00 p.m. MST, Location: 505

PNNL Author(s): Claudio Barone, Ankur Limaye, Antonino Tumeo

Summary: Accelerators based on reconfigurable devices are becoming popular for data analytics in high performance computing and cloud computing systems. However, designing these accelerators is a hard problem. High-Level Synthesis tools can help by generating RTL designs from high-level languages, but they tend to optimize the computational part of the kernel, often not considering data movement and memory accesses. READ MORE.

AMRIC: A Novel In Situ Lossy Compression Framework for Efficient I/O in Adaptive Mesh Refinement Applications

Session: Data Compression

Presentation: 11:00 a.m. - 11:30 a.m. MST, Location: 405-406-407

PNNL Author(s): Bo Fang

Summary: As supercomputers advance toward exascale capabilities, computational intensity increases significantly, and the volume of data requiring storage and transmission experiences exponential growth. Adaptive Mesh Refinement (AMR) has emerged as an effective solution to address these two challenges. READ MORE.

Data Flow Lifecycles for Optimizing Workflow Coordination

Session: Data Coordination

Presentation: 3:30 p.m. - 4:00 p.m. MST, Location: 301-302-303

PNNL Author(s): Hyungro Lee, Luanzheng Guo, Jesun Firoz, Nathan Tallent

Summary: A critical performance challenge in distributed scientific workflows is coordinating tasks and data flows on distributed resources. To guide these decisions, this paper introduces data flow lifecycle analysis. READ MORE.

HPC Graph Toolkits and the GraphBLAS Forum

Birds of a Feather: 5:15 p.m. - 6:45 p.m. MST, Location: 405-406-407

PNNL Presenter(s): Antonino Tumeo, John Feo, Vito Giovanni Castellana

Summary: Government agencies, industry and academia are demanding a new generation of tools to efficiently solve large scale analytics problems in a variety of business, scientific and national security applications. This BoF gathers the community developing high-performance frameworks and workflows for large scale graph analytics to survey current approaches, identify new challenges and opportunities, and discuss interoperability of emerging infrastructures. READ MORE.

Knowledge Graphs: How Will They Transform Science?

Birds of a Feather: 5:15pm - 6:45pm MST, Location: 710

PNNL Presenter(s): Eric Stephan

Summary: Diverse big data, interdisciplinary science, ML/AI applications and in-situ computations necessitate knowledge representation. Knowledge, organized for machine understanding in graph form known as knowledge graphs, augments large-scale science. READ MORE.

High Performance Computing for Environmental and Earth Sciences

Birds of a Feather: 5:15 p.m. - 6:45 p.m. MST, Location: 710

PNNL Presenter(s): Auroop Ganguly

Summary: The growth of climate and Earth data brings a pressing need to enhance techniques for its handling with HPC. This is crucial for our understanding of the coupling between the solid Earth, atmosphere, hydrology, and oceans, enabling proactive responses to extremes through improved forecasting of weather, climate change, and sudden disasters like earthquakes. READ MORE.

 

Thursday, November 16

Graph Analytics

Session: 3:30 p.m. - 5:00 p.m. MST, Location: 403-404

Session Chair: Mahantesh Halappanavar

Summary: This session includes three presentations: Phases, Modalities, Spatial and Temporal Locality: Domain Specific ML Prefetcher for Accelerating Graph Analytics; Choosing the Best Parallelization and Implementation Styles for Graph Analytics Codes: Lessons Learned from 1106 Programs, and DGAP: Efficient Dynamic Graph Analysis on Persistent Memory. READ MORE.

FASDA: An FPGA-Aided, Scalable, and Distributed Accelerator for Range-Limited Molecular Dynamics

Session: Molecular Dynamics Applications and Accelerators

Presentation: 4:00 p.m. - 4:30 p.m. MST, Location: 301-302-303

PNNL Author(s): Ang Li

Summary: Conducting long-timescale simulations of small molecules using Molecular Dynamics (MD) is crucial in drug design. However, traditional methods to accelerate the process, including ASICs or GPUs, have limitations. READ MORE.

 

Friday, November 17

The Golden Age of Compilers: Analyzing Cross-Cutting Issues and Opportunities across HPC and AI Domains

Panel: 10:30 a.m. - 12:00 p.m. MST, Location: 201-203

PNNL Moderator(s): Gokcen Kestor, Jacques Pienaar

Summary: This panel discussion aims at identifying cross-cutting issues, opportunities, similarities, and discrepancies between HPC and AI workloads and systems, as well as defining the role of compilers in the development of HPC applications and AI models. While there is a clear overlap in problems being solved in HPC and AI communities, often solutions are siloed to one, with software fragmentation and increased maintenance cost. READ MORE.