2020 ALCF Science Report

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2020 ALCF Science Report ARGONNE LEADERSHIP 2020 COMPUTING FACILITY Science On the cover: A snapshot of a visualization of the SARS-CoV-2 viral envelope comprising 305 million atoms. A multi-institutional research team used multiple supercomputing resources, including the ALCF’s Theta system, to optimize codes in preparation for large-scale simulations of the SARS-CoV-2 spike protein that were recognized with the ACM Gordon Bell Special Prize for HPC-Based COVID-19 Research. Image: Rommie Amaro, Lorenzo Casalino, Abigail Dommer, and Zied Gaieb, University of California San Diego 2020 SCIENCE CONTENTS 03 Message from ALCF Leadership 04 Argonne Leadership Computing Facility 10 Advancing Science with HPC 06 About ALCF 12 ALCF Resources Contribute to Fight Against COVID-19 07 ALCF Team 16 Edge Services Propel Data-Driven Science 08 ALCF Computing Resources 18 Preparing for Science in the Exascale Era 26 Science 28 Accessing ALCF GPCNeT: Designing a Benchmark 43 Materials Science 51 Physics Resources for Science Suite for Inducing and Measuring Constructing and Navigating Hadronic Light-by-Light Scattering Contention in HPC Networks Polymorphic Landscapes of and Vacuum Polarization Sudheer Chunduri Molecular Crystals Contributions to the Muon 30 2020 Science Highlights Parallel Relational Algebra for Alexandre Tkatchenko Anomalous Magnetic Moment Thomas Blum 31 Biological Sciences Logical Inferencing at Scale Data-Driven Materials Sidharth Kumar Scalable Reinforcement-Learning- Discovery for Optoelectronic The Last Journey Based Neural Architecture Search Applications Katrin Heitmann Jacqueline Cole for Cancer Research 38 Earth Science Lattice QCD Prasanna Balaprakash Energy Exascale Earth System Model Electronic Stopping Simulation of Paul Mackenzie X-ray Microscopy of Extended 3D Mark Taylor Complex Systems Yosuke Kanai PLASM-IN-SILICO: HPC Modeling Objects: Scaling Towards the Future of High-Intensity Laser-Solid Chris Jacobsen 39 Engineering Imaging and Controlling Elemental Interaction DNS Reference Data for Turbulence Contrast of Nanocluster in Intense Jean-Luc Vay 33 Chemistry Model Development on the X-ray Pulses Phay Ho Studying Astrophysical Particle Dynamic Nanocluster Catalysis Bachalo-Johnson ATB Acceleration in HED Plasmas Anastassia Alexandrova Koen Hillewaert Materials and Interfaces for Organic Frederico Fiuza Laminar-Turbulent Transition in and Hybrid Photovoltaics Towards Exascale Internal Noa Marom Towards a Definitive Model of Combustion Engine Simulation with Swept-Wing Boundary Layers Core-Collapse Supernova Explosions In-Situ Analysis Lian Duan Metascalable Layered Materials Adam Burrows Muhsin Ameen Shock-Induced Multi-Material Mixing Genome Sanjiva Lele Aiichiro Nakano 60 ALCF Projects 35 Computer Science Towards Ultimate Rayleigh-Bénard Modeling the Response of Fusion Balsam: Near Real-Time Convection Plasma Facing Components Experimental Data Analysis on Janet Scheel Brian Wirth Supercomputers Predictive Modeling and Machine Michael Salim Learning for Functional Nanoporous Materials J. Ilja Siepmann MICHAEL E. PAPKA ALCF Director JINI RAMPRAKASH ALCF Deputy Director KATHERINE RILEY ALCF Director of Science KALYAN KUMARAN ALCF Director of Technology MARK FAHEY ALCF Director of Operations SUSAN COGHLAN ALCF-X Project Director 0 2 ALCF.ANL.GOV MESSAGE FROM ALCF LEADERSHIP In many ways, 2020 was an extraordinary moment There were also many other achievements, unrelated to for science. Scientists worldwide rapidly responded to the COVID-19—which you will read about in the pages that follow. COVID-19 crisis, aided greatly by today’s technology and The Last Journey, a six-month, massive simulation of the the pace of information sharing, all the while continuing to cosmos—one of the five largest cosmological simulations make progress in many fields beyond infectious diseases. ever—provided data that will form the basis for sky maps Advanced computational user facilities, such as the used by numerous surveys. This project both capped the ALCF, and major experimental research facilities, such as service life of one ALCF supercomputer and prepared Argonne’s Advanced Photon Source (APS), play a vital role the science team to run even more extensive cosmological in the nation’s scientific response to crises while continuing simulations on future machines, like the ALCF’s Aurora to serve as the foundation of scientific infrastructure. exascale system. Researchers also tapped Theta for studies ranging from modeling supernova explosions to creating When APS users needed on-demand analysis of experimental automated databases for materials discovery. data on the crystal structure of COVID-19 proteins, ALCF staff put a computational pipeline in place to do that. To apportion We continued to prepare for Aurora. Our collaborative work valuable computing cycles for COVID-19 research, the ALCF through the Early Science Program (ESP) and DOE’s dedicated 10 percent of Theta to focus on supporting COVID-19 Exascale Computing Project and available testing hardware efforts. The ALCF then expanded Theta with graphics in the Joint Laboratory for System Evaluation has helped processing units (GPUs) to bring additional computational numerous teams advance code development efforts for the power to addressing the pandemic. (Theta’s expansion, upcoming system. We also hosted several workshops, called ThetaGPU, was made possible with support from the webinars, and hackathons to provide details and guidance Coronavirus Aid, Relief, and Economic Security (CARES) on using various aspects of the Aurora hardware and Act). The ALCF also joined a national effort as part of the software environment. COVID-19 High Performance Computing (HPC) Consortium The facility itself has been undergoing a major upgrade to to coordinate a unified computational response. make way for Aurora, which is transforming not only All the while, the ALCF, the APS, as well as many other facilities the machine room, but also building out new meeting and across the globe, have continued to produce quality and training spaces at a steady clip. Yet, even amid all the impactful science. ALCF users have always carried out their construction and regular support that ALCF staff provide our computational studies via remote access to our facility, users every day, the facility was able to open up the so their scientific progress kept moving forward despite the connections that allowed the COVID work. pandemic’s impact on our day-to-day lives. We are grateful to our staff’s extra efforts in 2020 to keep the Some of the most noteworthy research carried out at the science flowing and to DOE’s Office of Science and ALCF this year were projects that aimed to shed light on Argonne leadership for their ongoing support of our efforts the coronavirus, including CityCOVID, an agent-based to build out the advanced systems that will drive the next epidemiological model used to support decision makers generation of discoveries. Mostly, we are grateful for your in COVID-19 crisis response and planning, and a finalist interest in our activities, for it is the scientific work done at for the ACM Gordon Bell Special Prize for High Performance user facilities like ours that will have immense impact Computing-Based COVID-19 Research; and the on people in our nation and around the globe for decades multi-institutional collaboration that studied the complex to come. dynamics of the spike protein, a key protein in the SARS-CoV-2 virus, an effort that won the Special Prize. ALCF 2020 SCIENCE REPORT 03 ARGONNE LEADERSHIP COMPUTING FACILITY The ALCF enables breakthroughs in science and engineering by providing supercomputing resources and expertise to the research community. 0 4 ALCF.ANL.GOV In 2020, the ALCF hosted multiple training events, including a hands-on workshop in February, to help researchers advance code development efforts for its upcoming exascale system, Aurora. ALCF 2020 SCIENCE REPORT 05 ALCF About ALCF The ALCF’s Theta system is designed to support research at the nexus of simulation, data analytics, and artificial intelligence. The Argonne Leadership Computing Facility, a U.S. Supported by the DOE’s Advanced Scientific Computing Department of Energy (DOE) Office of Science User Facility Research (ASCR) program, the ALCF and its partner located at Argonne National Laboratory, enables organization, the Oak Ridge Leadership Computing Facility, breakthroughs in science and engineering by providing operate leadership-class supercomputers that are orders supercomputing resources and expertise to the research of magnitude more powerful than the systems typically used community. for open scientific research. ALCF computing resources—available to researchers from academia, industry, and government agencies—support large-scale computing projects aimed at solving some of the world’s most complex and challenging scientific problems. Through awards of supercomputing time and support services, the ALCF enables its users to accelerate the pace of discovery and innovation across disciplines. 0 6 ALCF.ANL.GOV ALCF Team The ALCF’s talented and diverse staff make the facility one of the world’s premier centers for scientific computing. Science Technology Computational scientists with multidisciplinary domain The ALCF team plays a key role in designing and validating expertise work directly with ALCF users to maximize and the facility’s next-generation supercomputers. By accelerate their research efforts. In addition, the collaborating with compute vendors and the performance ALCF team applies broad expertise in data science,
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