Cloud computing handles chemistry code

RICHLAND, Wash.—Some computer problems are so serious that it’s necessary to do everything. This is a process in which a group of different scientists and computer experts is led by the Department of Energy’s Pacific Northwest National Laboratory, together with colleagues from Microsoft and other national laboratories. and universities, are taking democratized access to the emerging cloud computing ecosystem.

The effort, described in a recent peer-reviewed journal, offers a way to move computing devices into sustainable ecosystems that evolve as technology evolves. The research team showed that cloud computing provides fast, seamless support to powerful computer offices that have been using computers for years.

“This is a new concept in computer science,” said PNNL computer scientist Karol Kowalski, who led the disciplinary project. “We have shown that it is possible to assemble software as a service with computer hardware. This initial concept shows that cloud computing can provide a set of options to complement the addition of high-performance computers to solve complex scientific problems.”

Cloud-based software

The cloud has moved beyond image and document storage. Computer companies have moved to provide computing as a service to the financial and pharmaceutical industries, among other industries. In doing so, the research team focused on cloud computing algorithms used to determine the potential of new industrial chemicals, advanced polymers, surface coatings and more.

The project, called Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC)⁴), is rapidly expanding from a group of chemistry groups to computer products for users, recognizing the need to continue to adapt software to meet scientific needs and hardware changes.

In their latest article, the team provides technical knowledge and insights into the performance of computer algorithms, such as the popular NWChem program originally developed at PNNL, and the latest program designed to use the most advanced graphics processing unit (GPU) architecture. Their results showed that the speed and robustness of cloud computing opens the door to completing high-throughput chemistry runs in days instead of months.

“Microsoft’s mission is to empower scientists to advance scientific discovery,” said Nathan Baker, product manager for Microsoft’s Azure Quantum Elements. “This collaboration with PNNL is a great example of how modern AI can be [artificial intelligence] and HPC tools can improve chemistry. “

Filling the urgent need for dynamic solutions

In the last decade, computational chemistry has demonstrated its ability to solve complex scientific problems and to guide and interpret experiments, and ultimately to make predictions. The most difficult of these challenges are best served by the resources available at DOE’s computerized offices, especially computer skills.

As the tools and methods have advanced, so has the time and cost to reach a solution. The leading team at TEC⁴ realized that cloud computing and corporate collaboration provided access to computing resources to solve a variety of problems.

For example, the team used Microsoft Azure and the technology flow to investigate how molecules work in complex chemistry problems. These measurements are useful for studying complex phenomena that are difficult to observe experimentally. This powerful tool, which is used to study the behavior of cells at the atomic level, requires computational tools because of its complexity. Here, the research team demonstrated a method to destroy perfluorooctanoic acid which is harmful to the environment. It is an example of how computational chemistry can be used to develop real-time methods for environmental regeneration.

“We’re looking at how ecosystems from low-level to high-end applications take advantage of GPU-based computing that’s increasingly used in artificial intelligence and machine learning applications,” Kowalski said. “We want to allow users to take advantage of a variety of computers, pay for what they need and integrate software with access to computing. This is the first step towards the future.”

A cloud computing ecosystem

The team is recruiting new collaborators on the software and user side to create a user environment to test the new cloud environment.

“We’re building a family of codes,” Kowalski said. “The goal is to build people by doing this.”

Along these lines, the group describes its plan to train a group of students who have the ability to use these devices and will help to fill the need for scientists who can move computer methods in the future. The partnership has led to new scholarships offered at the University of Texas at El Paso, with Central Michigan University and PNNL as sponsors starting in fall 2024.

A full list of donors and grants is available here.

This research was primarily supported by TEC⁴which is supported by the DOE Office of Science, Basic Energy Sciences program, Division of Chemical Sciences, Geosciences, and Biosciences. Additional support was provided by the Department of Defense Strategic Environmental Research and Development Program and internal funds of PNNL. The development of NWChem, NWChemEx, and Arrows also utilized the resources of the Environmental Molecular Sciences Laboratory, a DOE facility located at PNNL, and the National Energy Research Scientific Computing Center, a DOE facility located at Lawrence Berkeley National Laboratory.

Several PNNL contributors are members of the PNNL Computational and Theoretical Chemistry Institute (CTCI), which is accelerating chemistry programs and solutions to complex problems in mission areas such as the scientific discovery of sustainable energy. By accelerating the integration of chemistry software development with computational experiments, quantum computing, new datasets and data science tools such as artificial intelligence and machine learning, CTCI is advancing the development of next-generation molecular technologies.

###

ABOUT PNNL

The Pacific Northwest National Laboratory uses its distinctive strengths in chemistry, Earth science, biology and data science to advance scientific knowledge and address sustainable energy and national security challenges. Founded in 1965, PNNL is managed by Battelle at the Department of Energy’s Office of Science, which is the largest funder of basic research in the physical sciences in the United States. DOE’s Office of Science is working to address some of today’s most pressing challenges. For more information, visit https://www.energy.gov/science/. For more information about PNNL, visit PNNL’s News Center. Follow us TwitterFacebook, LinkedIn and Instagram.