Thomas Cheatham, professor of Medicinal Chemistry and the director of research computing at University of Utah shares how theyâre using the GPU-accelerated Blue Waters supercomputer and NVLink to compute the interactions of atoms that can lead to drug design and materials design.  Â
âThe GPUs have been really helpful, because weâve optimized our codes (AMBER, a package of programs for molecular dynamics simulations) that run really efficiently on many GPUs,â says Dr. Cheatham. âThe (Telsa) P100s have been amazing, super-fast â work that would take weeks, we can do in days.â
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AI-Generated Summary
- Professor Thomas Cheatham at the University of Utah uses the GPU-accelerated Blue Waters supercomputer and NVLink to compute atomic interactions for drug and materials design.
- The team optimized the AMBER molecular dynamics package to run efficiently on many GPUs.
- Tesla P100 GPUs reduce simulation time from weeks to days.
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- Share your GPU-accelerated science at Share Your Science.
- Watch more researchers discuss accelerated computing at Share Your Science videos.
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