[gmx-users] Log output of GPU accelerated GROMACS
Mark Abraham
mark.j.abraham at gmail.com
Mon Jan 26 09:12:36 CET 2015
No, it stems from a CUDA limitation, where if two+ ranks share a GPU then
mdrun can't get clean timing numbers.
Mark
On Jan 8, 2015 3:10 PM, "Ebert Maximilian" <m.ebert at umontreal.ca> wrote:
> Dear list,
>
> I was wondering why the log file does not always contains the same
> information. In one of my configurations I got the following information:
>
> GPU timings
>
> -----------------------------------------------------------------------------
> Computing: Count Wall t (s) ms/step %
>
> -----------------------------------------------------------------------------
> Pair list H2D 1251 0.563 0.450 0.2
> X / q H2D 50001 6.998 0.140 2.9
> Nonbonded F kernel 47500 212.118 4.466 86.7
> Nonbonded F+ene k. 1250 9.371 7.497 3.8
> Nonbonded F+ene+prune k. 1251 9.759 7.801 4.0
> F D2H 50001 5.874 0.117 2.4
>
> -----------------------------------------------------------------------------
> Total 244.683 4.894 100.0
>
> -----------------------------------------------------------------------------
>
> Force evaluation time GPU/CPU: 4.894 ms/4.012 ms = 1.220
> For optimal performance this ratio should be close to 1!
>
> But I never got this information in any other configuration using GPUs. Is
> this only part of the output if there is a problem with too much work for
> the GPU?
>
> Thank you very much,
>
> Max
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