The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Another option:
We use dual xeons on a dual motherboard.
Here is an example output from the LCAO DFT code SIESTA (I have no 
parallel abinit output.)
I used parallelization over 8  k-points.

timer: Routine,Calls,Time,% = IterSCF        1    2377.865  97.82
elaps: Routine,Calls,Wall,% = IterSCF        1     605.648  97.42

In the 1. line is the cpu time, below is the elapsed time.
Here the time almost scales linearly with number of processors. (3.92 
instead of 4)

Cheers Marcel




On Tue, 28 Aug 2007, Xiulin Ruan wrote:

> Thanks for the information. We tested quad-cores and we do find the
> performance is no better than dual-cores. So we will go with dual-core
> processors. One more question. It seems AMD processors have better
> performance than Intel for abinit, right?
>
> Thanks,
>
> Xiulin
>
>
> > -----Original Message-----
> > From: Nicola Marzari [mailto:marzari@mit.edu]
> > Sent: Saturday, August 18, 2007 2:50 PM
> > To: forum@abinit.org
> > Subject: Re: [abinit-forum] computer cluster for parallel computing
> >
> >
> >
> > Also, make sure you really need quad-cores. I've tested other plane-wave
> > electronic structure codes, and never found a case when the quad cores
> > were justified, for the marginal increase of performance compared to two
> > cores - you usually saturate the memory bus very quickly, even with one
> > core.
> >
> > This is even more relevant when you factor in the true costs of air
> > conditioning and electricity.
> >
> >                                 nicola
> >
> >
> > Xiulin Ruan wrote:
> > > Thanks a lot for the information. Also, what is the proper amount of
> > memory
> > > per core? Is 4GB good enough?
> > >
> > > Thanks,
> > >
> > > Xiulin
> > >
> > > > -----Original Message-----
> > > > From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
> > > > Sent: Friday, August 17, 2007 3:41 PM
> > > > To: forum@abinit.org
> > > > Subject: Re: [abinit-forum] computer cluster for parallel computing
> > > >
> > > > Hi,
> > > >
> > > > Two partial answers for your question:
> > > > - I have never done any benchmarking but infiniband works very well
> > > > for Abinit on "lemaitre" the super computer of the CISM
> > > > - You will find a detailed performance analysis by Torsten Hoefler
> > > > with two different kinds of interconnection here :
> > > > www.unixer.de/publications/img/hoefler-sfb05.pdf
> > > > This might be usefull for your decision.
> > > >
> > > > Regards
> > > >
> > > > PMA
> > > >
> > > > On 8/17/07, Xiulin Ruan <ruan@purdue.edu> wrote:
> > > > > Dear all,
> > > > >
> > > > > We are building a computer cluster to run abinit in the parallel mode.
> > > > We
> > > > > are gonna have two or four nodes, and each node will be
> dual-processor,
> > > > > quad-core. We wonder if the high speed InfiniBand connection is worthy
> > > > to
> > > > > have. Our current jobs include calculating band structure and optical
> > > > > properties of carbon nanotubes and TiO2. Any suggestions?
> > > > >
> > > > > Many thanks,
> > > > >
> > > > > Xiulin
> >
> >
> > --
> > ---------------------------------------------------------------------
> > Prof Nicola Marzari   Department of Materials Science and Engineering
> > 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> > tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu