[gmx-developers] Gromacs on an IBM Power machine

[Nima soltani]

Szilárd Páll <pall.szilard <at> 
gmail.com> writes:

> 
> 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/present
ation/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.





Hi everyone
I have the same problem on power7 
machine
Slow plain C kernel warning appears on 
the screen and the performance is not 
what we had already expected 
Does anybody know how to correct this?










> >
> >
> >
> > 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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