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Combining Experimental Science and High-Performance Computing at Argonne National Laboratories

The Advanced Photon Source (APS) and Argonne Leadership Computational Facility (ALCF) at Argonne National Laboratory offered researchers a formidable scientific and computational resource in the world. Every year, thousands of scientists employ the APS to investigate new materials, making it one of the world’s most widely used X-ray light sources.

Researchers can use the APS to observe the molecular structure of proteins down to the atomic level and to track individual ions as they flow through a battery. However, data analysis is required, and here is where the ALCF’s cutting-edge computing resources shine.

Open to researchers worldwide, the APS and ALCF are user facilities supported by the Office of Science at the Department of Energy’s (DOE) Argonne National Laboratory. About 5,500 researchers from all over the world use its ultrabright laser beams each year to examine various materials at great depth.

In many fields, from drug discovery to materials research, progress is sped up when experimental science and data analysis are combined. However, no matter how quickly all these resources can work together, faster is always better.

The APS is getting an upgrade that will make its X-ray beams up to 500 times brighter, which will hasten scientific discoveries. The ALCF is increasing the capability of its supercomputers and improving its data transport capabilities so that researchers may examine the results of their analyses in record time.

​“We’ve dedicated four racks of nodes to look at the integration of experimental science and high-performance computing,” Michael Papka, Director of the ALCF and a Deputy Associate Laboratory Director at Argonne remarked.

The ALCF introduced their newest supercomputer in August 2022, which has been instrumental in reducing the time required to complete complex data analysis jobs. The result is automated, real-time data analysis that can guide scientific investigations.

The new system is being tested by Nicholas Schwarz, Principal Computer Scientist and group leader for the APS. The purpose of employing X-rays to detect the formation of microscopic fractures in a novel material is to rapidly train the X-ray instruments on the likely area where the cracks will occur next to observe the material’s behaviour.

Researchers can optimise their experiment in real-time by adjusting in response to data that arrives in seconds rather than hours. Using data from four distinct X-ray methods, Schwarz and his colleagues at the ALCF have been testing the updated APS.

However, determining when to schedule the machine’s computing time is a moving target. The ALCF group is figuring out pre-emption with Polaris, which prioritises some projects above others. The goal is near-real-time analysis for time-sensitive operations, which competes with the usual volume of massive, time-consuming tasks.

“We need to examine the available rack space to determine the best location for those jobs so that we can effectively handle the resulting conflict. Similar to a game of Tetris. The racks may be kept active while still having availability for urgent work if we plan ahead,” said Bill Allcock, Director of Operations at the ALCF.

Using information gathered from an APS experiment with no human interference, the team has recently finished their first completely automated end-to-end test of the preemptible queues on Polaris. Globus, developed by scientists at Argonne National Laboratory and the University of Chicago, automates parts of the procedure. Computational fluxes between the two institutions will be managed via Globus.

Globus coordinates the many tasks involved in an experiment, such as high-speed data transmission, ALCF computations, and data categorisation and distribution. The objective is to make this possible in all APS experiments. Researchers throughout the world will have access to ever-more-powerful computing as the APS continues its renovation and the ALCF deploys more powerful supercomputers and increased data transfer capabilities.

PARTNER

Qlik’s vision is a data-literate world, where everyone can use data and analytics to improve decision-making and solve their most challenging problems. A private company, Qlik offers real-time data integration and analytics solutions, powered by Qlik Cloud, to close the gaps between data, insights and action. By transforming data into Active Intelligence, businesses can drive better decisions, improve revenue and profitability, and optimize customer relationships. Qlik serves more than 38,000 active customers in over 100 countries.

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CTC Global Singapore, a premier end-to-end IT solutions provider, is a fully owned subsidiary of ITOCHU Techno-Solutions Corporation (CTC) and ITOCHU Corporation.

Since 1972, CTC has established itself as one of the country’s top IT solutions providers. With 50 years of experience, headed by an experienced management team and staffed by over 200 qualified IT professionals, we support organizations with integrated IT solutions expertise in Autonomous IT, Cyber Security, Digital Transformation, Enterprise Cloud Infrastructure, Workplace Modernization and Professional Services.

Well-known for our strengths in system integration and consultation, CTC Global proves to be the preferred IT outsourcing destination for organizations all over Singapore today.

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Planview has one mission: to build the future of connected work. Our solutions enable organizations to connect the business from ideas to impact, empowering companies to accelerate the achievement of what matters most. Planview’s full spectrum of Portfolio Management and Work Management solutions creates an organizational focus on the strategic outcomes that matter and empowers teams to deliver their best work, no matter how they work. The comprehensive Planview platform and enterprise success model enables customers to deliver innovative, competitive products, services, and customer experiences. Headquartered in Austin, Texas, with locations around the world, Planview has more than 1,300 employees supporting 4,500 customers and 2.6 million users worldwide. For more information, visit www.planview.com.

SUPPORTING ORGANISATION

SIRIM is a premier industrial research and technology organisation in Malaysia, wholly-owned by the Minister​ of Finance Incorporated. With over forty years of experience and expertise, SIRIM is mandated as the machinery for research and technology development, and the national champion of quality. SIRIM has always played a major role in the development of the country’s private sector. By tapping into our expertise and knowledge base, we focus on developing new technologies and improvements in the manufacturing, technology and services sectors. We nurture Small Medium Enterprises (SME) growth with solutions for technology penetration and upgrading, making it an ideal technology partner for SMEs.

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HashiCorp provides infrastructure automation software for multi-cloud environments, enabling enterprises to unlock a common cloud operating model to provision, secure, connect, and run any application on any infrastructure. HashiCorp tools allow organizations to deliver applications faster by helping enterprises transition from manual processes and ITIL practices to self-service automation and DevOps practices. 

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IBM is a leading global hybrid cloud and AI, and business services provider. We help clients in more than 175 countries capitalize on insights from their data, streamline business processes, reduce costs and gain the competitive edge in their industries. Nearly 3,000 government and corporate entities in critical infrastructure areas such as financial services, telecommunications and healthcare rely on IBM’s hybrid cloud platform and Red Hat OpenShift to affect their digital transformations quickly, efficiently and securely. IBM’s breakthrough innovations in AI, quantum computing, industry-specific cloud solutions and business services deliver open and flexible options to our clients. All of this is backed by IBM’s legendary commitment to trust, transparency, responsibility, inclusivity and service.

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