[Smeagol-discuss] Converge problems

[Ivan Rungger]

Hello Xiaoyan,

  the PDOS can not really be calculated when running smeagol. Moreover
if you calculate the PDOS in parallel in siesta1.3, sometimes it crashes.

Regarding the convergence problems: is it a zero bias or finite bias
calculation? And do you start from the identical initial density matrix
and parameters? At finite bias the reason for the differences in the
convergence behavior might be that for different number of nodes a
slightly different energy mesh is used (adapted to the number of nodes).
The calculation might therefore take a different path to convergence, so
that one takes longer than the other.

Cheers,

 Ivan

wlxyfeng at mail.ustc.edu.cn wrote:
> Hello everyone,
>   When I do the transport calculation, something surprise occurs. The eight-cpu
> parallel process stopped when output the PDOS info, and I don't know why. In order
> to check the problem, I perform a one-cpu parallel calculation which hasn't
> finished yet. The eight-cpu calculation converged after a 279 SCF calculation, but
> the one-cpu calculation hasn't converged even though 384 SCF calculation has
> finished already. What's the matter? 
>   p.s. the eight-cpu error file writes:
> /home/user/feng/cpu8
> 8
> Sat Nov 22 15:27:17 CST 2008
> mpispawn.c:303 Unexpected exit status
> forrtl: error (69): process interrupted (SIGINT)
> Image              PC                Routine            Line        Source
> libpthread.so.0    0000003B5C00DD4D  Unknown               Unknown  Unknown
> smeagol            0000000000D42492  Unknown               Unknown  Unknown
> libpthread.so.0    0000003B5C0062F7  Unknown               Unknown  Unknown
> libc.so.6          0000003B5B8CE85D  Unknown               Unknown  Unknown
> forrtl: error (69): process interrupted (SIGINT)
> Image              PC                Routine            Line        Source
> libpthread.so.0    0000003B5C00DD4D  Unknown               Unknown  Unknown
> smeagol            0000000000D42492  Unknown               Unknown  Unknown
> libpthread.so.0    0000003B5C0062F7  Unknown               Unknown  Unknown
> libc.so.6          0000003B5B8CE85D  Unknown               Unknown  Unknown
>
> Child exited abnormally!
> Killing remote processes...DONE
> Sun Nov 23 06:16:35 CST 2008
>
>   Thanks a lot!
>   Regards,
> Xiaoyan
>
>
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>
>   


-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
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