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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AI-Generated Summary
- Thomas Cheatham, a professor of Medicinal Chemistry, uses the GPU-accelerated Blue Waters supercomputer to simulate atomic interactions for drug and materials design.
- The use of NVIDIA's Tesla P100 GPUs has significantly accelerated their computations, reducing processing time from weeks to days.
- Dr. Cheatham's team has optimized their molecular dynamics simulation codes, such as AMBER, to run efficiently on multiple GPUs.
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