CPU vs GPU Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Wed Dec 02 2020 - 16:51:37 CST

In all of my simulations so far, I have used one node with 4xP100 GPUs and 24 CPU cores. I usually get ~40 ns/day with a system between 75,000 and 150,000 atoms. I am now trying to do a simulation that is 1.4 million atoms. Currently getting ~4 ns/day.

What is a better approach to speed up this simulation as atom number scales? More GPUs on one node or more CPUs and use multiple nodes? Where does MPI come into play here?

Dr. Kelly L. McGuire

PhD Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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