Thomas Cheatham, professor of Medicinal Chemistry and the director of research computing at University of Utah shares how they’re using the GPU-accelerated Blue Waters supercomputer and NVLink to compute the interactions of atoms that can lead to drug design and materials design.
“The GPUs have been really helpful, because we’ve optimized our codes (AMBER, a package of programs for molecular dynamics simulations) that run really efficiently on many GPUs,” says Dr. Cheatham. “The (Telsa) P100s have been amazing, super-fast – work that would take weeks, we can do in days.”
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