Unique supercomputer Anton 3 for molecular dynamics tasks put into operation

The Pittsburgh Supercomputer Center (PSC) has launched the Anton 3 computing complex, a specialized next-generation supercomputer designed for biomolecular modeling. The system allows for accelerated enzyme research, the creation of new drugs, membrane remodeling, etc.

The Anton project is being implemented by the private company D. E. Shaw Research. This series of supercomputers is named after Antoni van Leeuwenhoek, a Dutch naturalist, microscope designer, and microbiology pioneer. Anton systems are being developed specifically to speed up the process of molecular dynamics modeling.

Image source: D. E. Shaw Research

Using these supercomputers, researchers can gain valuable insights into the movements and interactions of proteins and other biologically important molecules. Many of the problems solved on Anton cannot be solved in a reasonable amount of time using any other modern general-purpose supercomputer or molecular dynamics software available to the academic community.

The Anton 3 complex has a 64-node configuration. 512 custom ASICs are used, and the power consumption of the supercomputer is at the level of 400 kW. Anton 3 provides performance of up to 980 thousand modeling steps per second (TPS). In terms of performance on molecular dynamics tasks, the system is said to be two orders of magnitude better than existing universal supercomputers. However, according to Cerebras, its king of accelerators copes with this task too.

«“With the latest Anton system, we will be able to provide researchers with a unique resource that can produce results in days that would take years using any other supercomputer,” says Dr. Philip Blood, PSC’s scientific director. RIKEN is also developing systems to accelerate molecular dynamics calculations as part of the MDGRAPE project.