[gmx-developers] Gromacs on an IBM Power machine
nima.slt at gmail.com
Mon Jun 20 07:30:08 CEST 2016
Szilárd Páll <pall.szilard <at>
> On Thu, Jun 18, 2015 at 2:50 PM,
Baker D.J. <D.J.Baker <at> soton.ac.uk>
> > Hello,
> > I’m not sure that this is the
correct place to send my question,
> > 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-
> for more details).
> > We recently received delivery of
two Power8 machines—one of the machines
> > a K40 GPU installed. I have read
that interesting reports that Gromacs
> > performs well on Power8 systems,
especially if there’s a GPU card
> > 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
> > on one of the “water” examples
(1536). I am working with the very
> > gromacs (5.1) and I have tried
configuring with GMX_SIMD=IBM_VSX,
> > 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
I have the same problem on power7
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
> > Best regards,
> > David.
> > --
> > Gromacs Developers mailing list
> > * Please search the archive at
> > posting!
> > * Can't post? Read
> > * For (un)subscribe requests visit
> > send a mail to gmx-developers-
request <at> gromacs.org.
More information about the gromacs.org_gmx-developers