[gmx-developers] Gromacs on an IBM Power machine

[Szilárd Páll]

On Thu, Jun 18, 2015 at 2:50 PM, Baker D.J. <D.J.Baker at soton.ac.uk> wrote:
> Hello,
>
>
>
> I’m not sure that this is the correct place to send my question, however
> please bear with me and help me to redirect my enquiry if necessary.
>

I suggest we continue on the users' list, I just posted some
questions/suggestions there.

For the gmx-dev's record, I can confirm what Berk stated already, GPU
accelerated performance should be close to similar high-end Haswell
setups (see http://on-demand.gputechconf.com/gtc/2015/presentation/S5434-Erik-Lindahl.pdf
for more details).

--
Szilárd

>
> We recently received delivery of two Power8 machines—one of the machines has
> a K40 GPU installed. I have read that interesting reports that Gromacs
> performs well on Power8 systems, especially if there’s a GPU card available.
> I have been doing some experiments, and so far I’ve have been very
> disappointed by the performance of Gromacs. At this stage I am just working
> on one of the “water” examples (1536). I am working with the very latest
> gromacs (5.1) and I have tried configuring with GMX_SIMD=IBM_VSX, however
> when I try a parallel run I still get this warning:
>
>
>
> WARNING: Using the slow plain C kernels. This should
>
> not happen during routine usage on supported platforms.
>
>
>
> Could someone please advise how I should configure and install Gromacs to
> get the best out of our Power8 machines.
>
>
>
> Best regards,
>
>
>
> David.
>
>
> --
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