CHPC is the University of Utah’s premier computing institute and resource hub. It was founded on the principle of providing high-performance, large-scale, and cost-effective computing power for researchers across Utah. Over the years, it has grown into a vital infrastructure supporting interdisciplinary research across physics, engineering, chemistry, the humanities and other academic fields.

Services that CHPC provides include access to education and engineering resources, more than 50,000 computational cores, virtual machine access, 44,000 terabytes of storage, data transfer and much more—all within a secure and protected environment. It also provides employment opportunities and support for students. Moreover, it services more than 650 research teams, involving 7,000 researchers and 1,100 principal investigators across Utah institutions, including Utah State University, Snow College, Weber State University and Utah Valley University, according to center director Thomas Cheatham. For the U, the center is critical in securing about $685 million a year in research funding allocations.

The U’s Henry Eyring Center for Theoretical Chemistry is home to multiple research teams across the departments of Chemistry, Materials Science, Medicinal Chemistry, Biomedical Informatics and Biomedical Engineering. These groups apply modern theoretical and computational techniques to address chemistry-related problems. One of these teams is the Molinero Research Group, a talented cast of scientists, including Ingrid de Almeida Ribeiro, Esteban Gadea, Carlos Chu-Jon and Shakkira Erimban.

With the help of CHPC’s computing power, the Molinero Group is tackling some of the most complex puzzles in chemistry, requiring enormous amounts of data and intricate molecular interactions that would be impractical to process with ordinary computers. They have been utilizing CHPC’s resources to investigate properties of water phases, ice formation, electrochemistry simulations involving surface nanobubbles and high-entropy materials, the nucleation and growth of highly porous silica-based structures known as zeolites, and fuel cell membranes with varying material compositions.

“We are basically integrating Newton’s equations of motion. In principle, you could do this by hand, but you’re dealing with so many atoms in such large systems that it would be impossible to do,” Chu-Jon said. “The invention of calculating machines, which later evolved to computers, greatly simplified this task. Now we have these wonderful resources—supercomputers—that allow the simulation of thousands or even millions of atoms and their interactions.”

“What makes supercomputers so powerful is their ability to run complex calculations in parallel. While ordinary computers might handle one task at a time, supercomputers can simultaneously compute the positions and velocities of millions of particles, all at once,” said Ribeiro.

Moreover, CHPC supercomputers can model extreme, sometimes physically impossible, simulations, enabling the Molinero Group to gain deeper insight into the phenomena they study. As the researchers push the envelope of scientific discovery, they seek to model and discern what happens to matter at incredibly low temperatures and ultrahigh pressures.

For many simulation systems, this would necessitate weeks, or even months, to process. However, CHPC can expedite such tasks, enabling researchers to complete their work at a pace that keeps up with the demands of modern science. The difference in computational speed and capacity fundamentally changes the type of questions researchers can answer and the scale of simulations they can attempt.

“In experimental setups, it’s time-consuming and resource-intensive to test many different materials and conditions,” Erimban said. “Simulations may be complex, but they allow us to explore more possibilities than traditional experiments.”

The research that the computing center supports requires a dedicated support staff. Behind the supercomputers, storage systems, and data transfer networks is a team of experts who make things run as smoothly and efficiently as possible.

“CHPC has a whole dedicated team. They’re so helpful because we’re scientists—we know physics and coding, but we’re not computer scientists,” Gadea said. “Having someone who knows how the computers are connected, how libraries are compiled—it’s so helpful. They can solve problems that for me are super complicated, but for them it’s just everyday work.”

This kind of partnership between researchers and technical support staff ensures that scientists can focus on their research while relying on computing experts to handle the complexities of system management, optimization and troubleshooting. As CHPC continues to expand its resources and capabilities, it remains a cornerstone of research computing in the region.

Instruments of the U

Instruments of the U is a new series covering the incredible research tools and equipment used by leading researchers at the University of Utah. In this edition, we are covering the Center for High Performance Computing (CHPC) and its use in high-volume chemistry simulations for the Molinero Research Group in the Department of Chemistry.