[Wien] wien and hyperthreading

[L. D. Marks]

For big calculations lapw2 with force set can be VERY slow, about 10
times. (Could probably be speeded up, maybe someone could take a stab if
they have one of the intel tuners available, e.g. Vtune.) In addition,
lapw0 in particular (maybe lapw2) goes faster if you turn on the
appropriate -ax flags for your CPU's.

On Tue, 15 Mar 2005, Michael Gurnett wrote:

> Hi Peter
>
> Yes everthing is running the latest version. I have been running NPT=781 on
> the system (132 Ge atoms plus 2 As and 4 Li atoms). lapw1 is running over 6
> computers. GMAX is at default. Case.in2c is running FOR (I'm converging
> using force, maybe I should change this then). The calculations are for
> determining core-levels. I was trying to gett mpi working with the new intel
> mpi with mkl7.2 cluster and ifc 7. So would a better procedure be to run
> with 381, TOT and charge convergence, reach convergence then change to a
> fine radial mesh and change to force convergence for the last bit. What GMAX
> would you recommend for the "rough calculations".
>
> Thanks for your help.
>
> Mick
> ----- Original Message -----
> From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, March 15, 2005 11:40 AM
> Subject: Re: [Wien] wien and hyperthreading
>
>
> > The timing is very unusual.
> > lapw1 should take longer than lapw0 (maybe you use k-point parallel lapw1,
> > this would explain it eventually).
> > lapw1 should also take longer than lapw2 ! Are you using run_lapw -I ?
> > i.e. are you sure that your switch in case.in2 is TOT and not FOR. Only
> > with FOR lapw2 might take longer than lapw1, but this should be used only
> > in the last cycle.
> >
> > I do have a working lapw0_mpi, but most likely this is not helpful to you.
> > It was compiled with the pgi compiler and uses mpich (also installed via
> > pgi-4.0 compiler). But this depends all on the mpi-Installation and this
> > was done by the computing center.
> >
> > lapw0 can be speeded up by reduction of the radial mesh (eg. use only 381
> > points) and also GMAX (in2) determines the cputime for this part. Of
> > course, when doing GGA you loose some accuracy but for some timeconsuming
> > structural relaxations this should be ok. Use   clminter   to interpolate
> > to a crude (and than back to a fine radial mesh).
> > (I hope you are using the latest lapw0 version ? L.Marks has speeded up
> > lapw0 by quite some amount.....
> >
> >> Was just getting desperate to squeeze more speed out of the system. As no
> >> one
> >> seems to have a got linux mpi version working (or at least no one has
> >> answered
> >> previous posts). The system I'm working on now takes only 28 minutes in
> >> lapw1,
> >> but 40 minutes in lapw0 (this is why mpi would be nice) and 1h20 in lapw2
> >
> >
> >                                      P.Blaha
> > --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at    WWW:
> > http://info.tuwien.ac.at/theochem/
> > --------------------------------------------------------------------------
> >
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> >
> >
>
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
-----------------------------------------------