The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.
The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. Some computing challenges are so big that it's necessary to go all in.
That's the approach a diverse team of scientists and computing experts led by the Department of Energy's Pacific Northwest National Laboratory, along with colleagues from Microsoft and other national laboratories and universities, are taking to democratize access to emerging cloud computing resources. The effort, outlined in a recent peer-reviewed journal publication, provides a road map to moving scientific computing resources into a sustainable ecosystem that evolves as the technology advances. The research team demonstrated that cloud computing provides an agile, nimble complement to the powerful leadership computing facilities that have been the scientific computing workhorses for decades. "This is an entirely new paradigm for scientific computing," said PNNL computational chemist Karol Kowalski, who led the cross-disciplinary effort."We have shown that it's possible to bundle software as a service with cloud computing resources. This initial proof-of-concept shows that cloud computing can provide a menu of options to complement and supplement high-performance computing for solving complex scientific problems."The cloud has moved well beyond a place to park an archive of photos and documents. The computing industry has moved to providing compute as a service to financial and pharmaceutical companies, among other industries. In this initiative, the research team focused on porting to the cloud computationally intensive algorithms used to determine the feasibility of proposed new chemicals for industry, advanced polymers, surface coatings and a host of other applications.), builds on momentum from within the computational chemistry community to port computing resources to users, recognizing the need for continued adaptation of software to meet both scientific needs and hardware evolution. In their latest perspective article, the team provides information and technical data on the performance of both legacy computing algorithms, such as the popular NWChem software developed originally at PNNL, and the latest software designed to exploit the most advanced graphics processing unit architectures. Their results showed that the speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months. "Microsoft's goal is to empower the scientific community to accelerate scientific discovery," said Nathan Baker, product leader for Microsoft's Azure Quantum Elements."This collaboration with PNNL is a great example of how modern AI and HPC tools can advance computational chemistry."Over the past decade, computational chemistry has shown its ability to not only solve complex science challenges but also to guide and interpret experiments, and ultimately to enable predictions. The most complex of these challenges are best served by the resources available at DOE's leadership computing facilities, particularly exascale computing capabilities. As the tools and techniques have advanced, so has the time and cost of arriving at a solution. The leadership team at TECrecognized that cloud computing and industry collaboration afforded an opportunity to access computing resources for a wider variety of problem solving. For example, the team used Microsoft Azure and sophisticated workflows to investigate molecular dynamics of complex chemistry problems. These simulations are useful for studying complex reactions that are difficult to observe experimentally. This powerful tool, used to investigate molecular interactions at the atomic level, requires significant computational resources because of its complexity. Here, the research team demonstrated a pathway toward breaking down the persistent environmental pollutant perfluorooctanoic acid. It's an example of how computational chemistry can be used to design real-world strategies in environmental remediation. "We envision an ecosystem of use cases from low-tier to high-tier jobs that take advantage of GPU-based computing now being used extensively for artificial intelligence and machine learning applications," said Kowalski."We want to allow users to take advantage of different layers of compute, paying only for what's needed and bundling software with compute access. This is the first step toward that future state."The team is actively recruiting new collaborators both on the developer side and the user side to build a user base to test the new cloud ecosystem. "We are building a family of codes," Kowalski added."The goal is to build a community around this effort." Along those lines, the team outlines its plan to train a cadre of students who are proficient in using these tools and will help fill the need for scientists capable of moving computational techniques into the future. The collaboration has led to a new course offered at the University of Texas at El Paso, with Central Michigan University and PNNL as collaborators starting in autumn 2024.Eric J. Bylaska, Ajay Panyala, Nicholas P. Bauman, Bo Peng, Himadri Pathak, Daniel Mejia-Rodriguez, Niranjan Govind, David B. Williams-Young, Edoardo Aprà, Abhishek Bagusetty, Erdal Mutlu, Koblar A. Jackson, Tunna Baruah, Yoh Yamamoto, Mark R. Pederson, Kushantha P. K. Withanage, Jesús N. Pedroza-Montero, Jenna A. Bilbrey, Sutanay Choudhury, Jesun Firoz, Kristina M. Herman, Sotiris S. Xantheas, Paul Rigor, Fernando D. Vila, John J. Rehr, Mimi Fung, Adam Grofe, Conrad Johnston, Nathan Baker, Ken Kaneko, Hongbin Liu, Karol Kowalski.A research team has devised a unique method to observe changes in materials at the atomic level. The technique opens new avenues for understanding and developing advanced materials for quantum ... The full power of next-generation quantum computing could soon be harnessed by millions of individuals and companies, thanks to a breakthrough guaranteeing security and privacy. This advance promises ... A new generation of cloud services is on the rise. It is based on the paradigm of 'serverless computing'. A recent article deals with the history, status and potential of serverless ... Origami principles can unlock the potential of the smallest robots, enhancing speed, agility and control in machines no more than a centimeter in ...
Physics Quantum Physics Organic Chemistry Distributed Computing Computers And Internet Information Technology Computer Science
United States Latest News, United States Headlines
Similar News:You can also read news stories similar to this one that we have collected from other news sources.
Impossible Cloud Network Launches ICNT: The Token Set to Disrupt the Future of the CloudCrypto Blog
Read more »
After the deluge, the lies: Misinformation and hoaxes about Helene cloud the recoveryFalse and misleading claims about Hurricane Helene are spreading about the storm and recovery efforts. And that's forcing public officials in hard-hit areas to set the record straight. Donald Trump and others have spread claims suggesting officials are withholding assistance from Republican storm victims.
Read more »
After the deluge, the lies: Misinformation and hoaxes about Helene cloud the recoveryFalse and misleading claims about Hurricane Helene are spreading about the storm and recovery efforts.
Read more »
After the deluge, the lies: Misinformation and hoaxes about Helene cloud the recoveryFalse and misleading claims about Hurricane Helene are spreading about the storm and recovery efforts.
Read more »
After the deluge, the lies: Misinformation and hoaxes about Helene cloud the recoveryFalse and misleading claims about Hurricane Helene are spreading about the storm and recovery efforts.
Read more »
After the deluge, the lies: Misinformation and hoaxes about Helene cloud the recoveryDonald Trump and others have spread claims suggesting officials are withholding assistance from Republican storm victims.
Read more »