[Wien] wien and hyperthreading

[Michael Gurnett]

These are the timing results found in case.output0

=====>;>;>; CPU-TIME SUMMARY
            TOTAL CPU-TIME USED :  2372.3     100. PERCENT
            TIME MULTIPOLMOMENTS:   688.9      29. PERCENT
            TIME COULOMB POT INT:   771.7      33. PERCENT
            TIME COULOMB POT RMT:   718.6      30. PERCENT
            TIME COULOMB POT SPH:     3.3       0. PERCENT
            TIME XCPOT SPHERES  :    69.1       3. PERCENT
            TIME XCPOT INTERST  :    44.8       2. PERCENT
            TIME TOTAL ENERGY   :    66.9       3. PERCENT
   66.7100000000000        3.99999999999636D-002
            TIME REANALYSE      :     9.1       0. PERCENT



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 7:11 PM
Subject: Re: [Wien] wien and hyperthreading


> Just change the FOR to TOT and lapw2 will run in 10-20 minutes, saving you
> more than an hour per iteration.
>
> If you still need more saving you may play with 381 points. Most likely, I
> would not touch GMAX. Check case.output0 for the timing. In which parts is
> it going ? This tells you whether it is inside the spheres (radial mesh)
> or due to the Fourier series.
>
>> 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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>
>
>                                      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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