[gmx-users] cpu/gpu utilization

Szilárd Páll pall.szilard at gmail.com
Thu Mar 1 16:05:47 CET 2018

Have you read the "Types of GPU tasks" section of the user guide?


On Thu, Mar 1, 2018 at 3:34 PM, Mahmood Naderan <nt_mahmood at yahoo.com>

> >Again, first and foremost, try running PME on the CPU, your 8-core Ryzen
> will be plenty fast for that.
> Since I am a computer guy and not a chemist, the question may be noob!
> What do you mean exactly by running pme on cpu?
> You mean "-nb cpu"? or you mean setting cut-off to Group instead of Verlet
> (latter is used for GPU only)?
> Regards,
> Mahmood

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