Breakthrough Molecular Dynamics Performance at Massive Scale

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Molecular Dynamics Performance at Massive Scale

Molecular dynamics, once one of the world's grand challenges, is now seeing broader adoption and application within the life sciences community. As organizations try to run these codes to solve new problems, like pharmaceutical companies tracking rapid processes, they typically find that the molecular dynamics software they're using doesn't run well on commodity clusters.

Supercomputers for Molecular Dynamics

Cray® XC™ supercomputers are capable of handling some of the world's largest simulations, scaling nearly linearly up to tens of thousands of nodes. And Cray has decades of experience working with life sciences academic pioneers and software vendors. Together we have optimized simulation performance to better leverage the advanced performance capabilities in the Cray XC series, such as Aries™ interconnects and the DataWarp™ applications I/O accelerator.

Most significantly, organizations don't have to deploy a 10,000-node supercomputer to get many of the benefits of the XC line. The XC system is a modular platform, allowing organizations to start with a very small air-cooled cabinet and grow their footprint if and when their needs demand it. They can also mix and match technologies, adding GPUs into the mix should they deploy code that's optimized for it.

Featured Resources

Applying Big Data Analysis Techniques to Simulated DNA Data

Researchers from the Centre for Biomolecular Sciences at the University of Nottingham along with the Edinburgh-based Cray Centre of Excellence team have been carrying out a pioneering study applying big data analysis techniques to simulation-generated DNA data.

Early Molecular Dynamics Research Blazes through Titan’s New GPUs

A look at the transition from CPUs to GPUs when the Oak Ridge Leadership Computing Facility upgraded its Cray "Jaguar" system to the new "Titan." 

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