[Wien] wien and hyperthreading

[Michael Gurnett]

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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