[Wien] 回复： Problem in the Interfacial energy calculation

[Yu LI]

You are right. My computer has 4 cores, but I am not about the setting about parallel calculation.
Could you give me about that?
Thank you!
 
----
Best wishes!


LI Yu
Wuhan Univ. of Sci. & Tech.


________________________________
 发件人： Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
收件人： A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
发送日期： 2013年1月23日, 星期三, 4:05 下午
主题: Re: [Wien] Problem in the Interfacial energy calculation
 

Your dayfile shows that you did the calculation on just one core. If you 
want to speed up, read the sections in the usersguide about (k-point) 
parallelization.

Stefaan


On 23/01/2013 0:01, Yu LI wrote:
> Hi, Everybody,
>
> When I did the calculation of the interfical energy, I cannot tolerate
> the time-consuming process of the SCF.
> It took 14 hours to finish just one iteration, and there was over 90
> iterations. My god!
>
> I want to know, if there are some keys in the setting to do the
> calculation of the interfacial energy? My setting is normal
>   and almost accept all the recommendations which wien2k giving in every
> step. And the k-mesh is settted as 9*9*3, the model
> of the interface is 2 layers, just like AA|BB, without vacuum layer.
> The part of dayfile is as follows.
>
> Thank you!
>
> --
> Best wishes!
>
> LI Yu
> Wuhan University of Sci. & Tech.
> _________________________
> BTW:
> 1) I am running WIEN2k_11.1 (Release 5/4/2011) on a machine of type Dell
> OptiPlex 990 with operating system Ubuntu, fortran compiler ifort and
> math libraries Intel MKL.
> 2) Part of Dayfile:
> ******
>      start (2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) with lapw0 (40/99 to go)
>
>      cycle 1 (2013骞?01鏈?18鏃?鏄熸湡浜?00:27:18 CST) (40/99 to go)
>
>  >   lapw0 (00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w
>  >   lapw1  -c (00:28:31) 45496.0u 117.8s 12:43:02.35 99.6% 0+0k
> 248+21723056io 2pf+0w
>  >   lapw2 -c (13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k
> 540041720+98032io 360pf+0w
>  >   lcore(14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w
>  >   mixer(14:04:00) 1.6u 0.7s 0:03.25 73.2% 0+0k 43616+102432io 32pf+0w
> :ENERGY convergence:  0 0.001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1
>
>      cycle 2 (2013骞?01鏈?18鏃?鏄熸湡浜?14:04:04 CST) (39/98 to go)
>
>  >   lapw0 (14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w
>  >   lapw1  -c (14:05:20) 46560.1u 120.5s 13:00:51.22 99.6% 0+0k
> 4512+21706696io 20pf+0w
>  >   lapw2 -c (03:06:11)  WARNING: EF not accurate, new
> emin,emax,NE-min,NE-max -0.111909667935781
>   -0.111909660688887        139.499985070752        139.500000328804
> 1203.7u 132.1s 50:20.90 44.2% 0+0k 539624728+98024io 303pf+0w
>  >   lcore(03:56:33) 0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w
>  >   mixer(03:56:34) 1.6u 0.7s 0:04.22 55.2% 0+0k 77672+102432io 41pf+0w
> :ENERGY convergence:  0 0.001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1
> ******
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/d4b8e642/attachment.htm>