VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Sun Jul 26 2009 - 20:07:37 CDT

On Sun, 2009-07-26 at 18:52 -0500, luc Renambot wrote:

luc,

> On Jul 26, 2009, at 6:22 PM, Axel Kohlmeyer wrote:
>
> > On Sun, 2009-07-26 at 16:20 -0500, luc Renambot wrote:
> >> Hello,
> >
> > luc,
> >
> >
> >>
> >> I just got a new Linux system with 4 Nvidia GPUs (and eventually 6 of
> >> them, 9800 GT 1GB RAM). I'd like to benchmark it.
> >
> > i am curious. why so many? why not 2 or 3 GTX 275 cards instead
> > (and perhaps one 9800GT for the display)? transferring data across
> > the PCIe bus is one of the big bottlenecks in GPU computing and
> > - at least on paper - the GTX 275 should have about twice the
> > performance than the GT 9800 while needing in total much less power.
> >
>
> Correct, but the machine was built to drive a lot of displays, not
> especially for GPGPU.
> However, I'm curious to see how it performs.

ok. that makes sense. the upcoming (really any day now) vmd 1.8.7
release will have several GPU accelerated modules and a colleague
of mine is working on an additional module that may be interesting
to try out with that many GPUs, once it is done. i suggest you
ask about example files, e.g. GAMESS log files for the orbital
reconstruction once the release is done, as there is still some
testing and debugging being done right now.

> > a second option would be to try the GPU accelerated
> > compilation of NAMD.
> >
>
> I didn't see that NAMD was gpu-enabled also. Is that public ?

there is a beta release, but right now you are probably better
off applying for read-only cvs access and compiling yourself.
that can be a bit tricky, if you don't have much experience
in compiling development codes.

cheers,
   axel.

>
> Luc
>
> > cheers,
> > axel.
> >
> >>
> >>
> >> Thanks,
> >>
> >> --
> >> Luc.
> >>
> >> renambot_at_gmail.com
> >>
> >
> > --
> > =
> > ======================================================================
> > Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://
> > www.cmm.upenn.edu
> > Center for Molecular Modeling -- University of Pennsylvania
> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> > 19104-6323
> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> > =
> > ======================================================================
> > If you make something idiot-proof, the universe creates a better
> > idiot.
> > 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.