GPU-Accelerated VASP Poised to Improve Solar, Chip Design, Electric Cars

by Mark Berger

Solar energy. Semiconductor design. Electric cars.

Researchers working to make advances in these fields often need to study the behavior of materials at the atomic level, which demands complex computer simulations.

Among the most popular applications for these simulations is VASP – which models the behavior of, and interactions among, hundreds of individual atoms at the level of their electrons.

That can take many hours, days, even weeks to run on a CPU-based computer. An error along the way, or the need to correct course, loses even more valuable time.

VASP Now 2.5 to 4X Faster

Now, thanks to our Tesla Accelerated Computing Platform, researchers can complete certain simulations from 2.5 to 4X faster. That gives scientists better and faster insight to solve some of today’s toughest problems.

VASP – short for Vienna Ab Initio Simulation Program – simulates at the atomic level everything from electronics, catalysts and magnetic materials to glass, rubber, metal, ceramics and more.

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Image courtesy of the Computational Materials Physics Department at the University of Vienna.

It helps researchers understand the underlying structure of a material and its properties, so that researchers can develop materials that are better, stronger, more reactive or perform in certain way.

VASP is enormously popular in universities and industry. It consumes up to 15 percent of the computing cycles across major supercomputers worldwide.

More Speed, More Breakthroughs

To speed things up, creators of the VASP code at the University of Vienna collaborated with several other universities and are working to release a new version of VASP, v 5.4.1, with support for GPU accelerators.

Certain key algorithms in the new GPU-supported VASP application are 2.5 to 4X faster on Tesla K80 GPU accelerators than on CPU-based systems, giving researchers a powerful new tool to advance their work.

The new version is expected to be available by the end of the year. And it’s free to existing VASP licensees.