Cloud computing captures chemistry code, offering potential to address urgent energy needs

The effort, outlined in The Journal of Chemical Physics, 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." Sustainable software in the cloud.

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.

The initiative, called Transferring Exascale Computational Chemistry to Cloud Computing Environment and Emerging Hardware Technologies (TEC4), 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 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 (GPU) 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 (artificial intelligence) and HPC tools can advance computational chemistry."