[gmx-users] pme grid with gpu

[Szilárd Páll]

That's the PP-PME load balancing output (see -tunepme option /
http://manual.gromacs.org/documentation/2018/user-guide/mdrun-performance.html
).


--
Szilárd


On Tue, Jul 10, 2018 at 7:35 PM Mahmood Naderan <nt_mahmood at yahoo.com>
wrote:

> Hi,
> When I run mdrun with "-nb gpu", I see the following output
>
>
> starting mdrun 'Protein'
> 20000 steps,     40.0 ps.
> step  200: timed with pme grid 64 80 60, coulomb cutoff 1.000: 3340.0
> M-cycles
> step  400: timed with pme grid 60 72 56, coulomb cutoff 1.075: 3742.2
> M-cycles
> step  600: timed with pme grid 60 80 56, coulomb cutoff 1.062: 3725.5
> M-cycles
> step  800: timed with pme grid 60 80 60, coulomb cutoff 1.037: 3667.2
> M-cycles
> step 1000: timed with pme grid 64 80 60, coulomb cutoff 1.000: 3564.0
> M-cycles
>               optimal pme grid 64 80 60, coulomb cutoff 1.000
> step 9400, remaining wall clock time:   104 s
>
>
>
> The last line is updated and the new line replaces the previous (last)
> line. I wonder why the first 100 steps are shown in separate lines ("\n").
> That is not happening with "-nb cpu".
>
>
>
> Any thought?
>
> Regards,
> Mahmood
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