[Wien] lapw0 cpu time

[Laurence Marks]

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---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Nov 19, 2013 8:22 AM, "abdel Mar.." <abdel3a000 at hotmail.fr> wrote:

>
>
>
>  Dear Wien2k Communoty,
>
> i 'm doing calculation for large nanowire structure ( ~ 350 atoms)
> cpu time calculation for lapw0 is 4 * less fast   than lapw1?
> there is a mean to reduce it ?
>  may be with appropriate .machines (how)
>  because there is no parallelisation for lapw0?
> i use 2 k points  and the .machines file
>
> 1:compute-1
> 1:compute-1
> 1:compute-1
> 1:compute-1
> 1:compute-1
> 1:compute-1
> 1:compute-1
> 1:compute-1
> granularity:1
> extrafine:1
>
>
>     start       (Tue Nov  5 09:33:46 CET 2013) with lapw0 (40/99 to go)
>     cycle 1     (Tue Nov  5 09:33:46 CET 2013)  (40/99 to go)
> >   lapw0       (09:33:46) 76361.156u 871.920s* 21:38:34.84 *99.1%
> 0+0k 0+0io 151000pf+0w
> >   lapw1     -c        (07:12:21) 20041.500u 69.663s *5:35:49*.96 99.8%
> 0+0k 0+0io 163pf+0w
> >   lapw2    -c         (12:48:12)  WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max -0.440243565733419
>  -0.440243559860867        935.999989735308        936.000005624997
> 3777.368u 426.339s *1:10:07.17 *99.9%     0+0k 0+0io 10pf+0w
> >   lcore       (13:58:19) 10.514u 4.378s 0:15.62 95.2% 0+0k 0+0io 6pf+0w
> >   mixer       (13:59:18) 111.761u 108.394s 3:56.40 93.1%      0+0k 0+0io
> 14pf+0w
> :ENERGY convergence:  0 0.0001 1.9910072550000000
> :CHARGE convergence:  0 0.0000 2.4688953
> ec cc and fc_conv 0 1 1
>
>     cycle 2     (Wed Nov  6 14:03:15 CET 2013)  (39/98 to go)
> >   lapw0       (14:03:15) 64170.045u 564.585s 18:08:09.24 99.1%
> 0+0k 0+0io 146601pf+0w
> >   lapw1     -c        (08:11:25) 20268.697u 65.214s 5:39:54.68 99.7%
> 0+0k 0+0io 163pf+0w
> >   lapw2    -c         (13:51:20) 3780.375u 406.236s 1:09:51.34 99.8%
> 0+0k 0+0io 11pf+0w
> >   lcore       (15:01:11) 10.297u 4.136s 0:16.32 88.3% 0+0k 0+0io 6pf+0w
> >   mixer       (15:02:22) 112.917u 106.817s 3:57.76 92.4%      0+0k 0+0io
> 12pf+0w
> :ENERGY convergence:  0 0.0001 .8686897250000000
> :CHARGE convergence:  0 0.0000 2.2008227
> ec cc and fc_conv 0 1 1
>
> Regards
>
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