From: Mohammed umar Sheriff (ms7.umar185_at_gmail.com)
Date: Sat Dec 05 2020 - 05:33:54 CST
check the frequency and number of cores of CPU and GPU whichever has
higher frequency and number of cores, use it.
On Thu, Dec 3, 2020 at 4:23 AM McGuire, Kelly <mcg05004_at_byui.edu> wrote:
> 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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