[Wien] wien in parallel mode is slower than serial mode

[nilton@ufba.br]

Dear Marks,

Sorry, I am using GMAX=12 and LM=10, RKmax=9. I am studying BiI3 in  
hcp geometry, with 6 inequivalent atoms, according to wien criteria.
Nilton

> Aaaah! If you are using a large GMAX (20 or more for instance) and
> many LM's (to 10 for instance) with a low site symmetry then with
> force set (FOR in case.in2) lapw2 may take longer because you are
> asking it to calculate the Pulay corrections.
>
> On Dec 21, 2007 3:38 PM,  <nilton at ufba.br> wrote:
>> Dear L. Marks
>> > Are you using a large GMAX, and have a large number of LM's and force
>> > set? I noticed that your lapw0 seems to be slower than lapw1 which is
>> > unusual
>> Sorry, I am not sure if I get you point. As you can see below lapw0
>> take less time than lapw1. And I am using large GMAX and large number
>> of LM.
>> Nilton
>>
>>
>> >> running lapw0 in single mode
>> >> 81.944u 0.645s 0:39.98 206.5%   0+0k 0+7952io 0pf+0w
>> >> >   lapw1  -p   (15:30:36) starting parallel lapw1 at Fri Dec 21
>> >> > 15:30:36 BRT 2007
>> >> ->  starting parallel LAPW1 jobs at Fri Dec 21 15:30:36 BRT 2007
>> >> running LAPW1 in parallel mode (using .machines)
>> >> 4 number_of_parallel_jobs
>> >>       localhost(6) 725.214u 2.050s 16:34.90 73.0%        0+0k
>> >> 0+159168io 0pf+0w
>> >>       localhost(6) 684.668u 2.080s 15:57.46 71.7%        0+0k
>> >> 0+152816io 0pf+0w
>> >>       localhost(6) 699.967u 2.097s 16:10.79 72.3%        0+0k
>> >> 8+153688io 0pf+0w
>> >>       localhost(6) 688.346u 1.890s 16:02.18 71.7%        0+0k
>> >> 8+154800io 0pf+0w
>> >>     Summary of lapw1para:
>> >>     localhost     k=24    user=2798.2     wallclock=3885.33
>> >> 2799.483u 9.766s 16:36.02 282.0%        0+0k 16+621200io 0pf+0w
>> >> >   lapw2 -p    (15:47:12) running LAPW2 in parallel mode
>> >>        localhost 1246.379u 41.656s 19:13.26 111.6% 0+0k 0+11392io 0pf+0w
>> >>        localhost 952.876u 34.233s 16:58.17 96.9% 0+0k 0+11392io 0pf+0w
>> >>        localhost 552.495u 19.128s 11:48.03 80.7% 0+0k 0+11392io 0pf+0w
>> >>        localhost 781.333u 27.519s 15:09.69 88.9% 0+0k 0+11392io 0pf+0w
>> >>     Summary of lapw2para:
>> >>     localhost     user=3533.08    wallclock=3789.15
>> >> 3533.914u 122.942s 19:15.69 316.4%      0+0k 8+58696io 0pf+0w
>> >> >   lcore       (16:06:28) 0.119u 0.061s 0:00.24 70.8%  0+0k   
>> 0+4248io 0pf+0w
>> >> >   mixer       (16:06:28) 1.053u 0.180s 0:00.98 125.5% 0+0k
>> >> 0+14200io 0pf+0w
>> >> :ENERGY convergence:  1 0.0001 .0000100000000000
>> >> :CHARGE convergence:  0 0.0000 .0005089
>> >> ec cc and fc_conv 1 1 1
>> >>
>> >> >   stop
>> >>
>> >>
>> >> ----------------------------------------------------------------
>> >> Universidade Federal da Bahia - http://www.portal.ufba.br
>> >>
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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 60208, USA
>> > Tel: (847) 491-3996 Fax: (847) 491-7820
>> > email: L-marks at northwestern dot edu
>> > Web: www.numis.northwestern.edu
>> > Commission on Electron Diffraction of IUCR
>> > www.numis.northwestern.edu/IUCR_CED
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>>
>>
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>> Universidade Federal da Bahia - http://www.portal.ufba.br
>>
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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 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



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