[Wien] Endless cycle in complex calculation

[Shu Miao]

Seems it's hanging. Now I cancelled the lapw cycles and restarted from
where it was stopped. Don't know what cause this problem.

On Wed, 10 Nov 2004, Jorissen Kevin wrote:

> Is it actually doing something or just hanging?  (check with top or ps to see the % of CPU it is using).
>
>
> Just a guess :
> go into the working directory and do
> rm .lock*
>
>
> If that doesn't help : just kill lapw2para.
> Check its output files : perhaps they look allright (this happens rarely, that all the remote parallel jobs have finished, but the main script somehow fails to finish).  In that case -  but only if you are sure - you can continue the calculation (run -s lcore).
>
>
> If you are not sure (and anyway, why take the risk since your calculation is normally so fast?) : kill it, and restart from lapw2 (rm .lock*, run -s lapw2).
>
>
> Does this help you?
>
>
>
> Kevin Jorissen
>
> EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
> Dept. of Physics
>
> UA - Universiteit Antwerpen
> Groenenborgerlaan 171
> B-2020 Antwerpen
> Belgium
>
> tel  +32 3 2653249
> fax + 32 3 2653257
> e-mail kevin.jorissen at ua.ac.be
>
>
> ________________________________
>
> Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
> Verzonden: wo 10-11-2004 20:20
> Aan: wien at zeus.theochem.tuwien.ac.at
> Onderwerp: [Wien] Endless cycle in complex calculation
>
>
>
> Dear Wien users,
> My material contains 12 atoms (3 Li, 3 Mn, 6 O) in one unit cell. There is
> no inversion centre, so Wien2k runs complex calculation. The mixing factor
> is changed to 0.05 to increase the convergence rate. During the SCF
> iterations, the first 80 cycles finished very fast (each one took about 15
> minutes since I use parallel calculation). However, in the 81st cycle,
> the lapw2cpara -c seems to be endless. It has already taken 24 hours and
> is still running. Is it  normal for so long? I think there is something
> wrong but don't where it is. Please give me some clues to determine or
> solve it. I can post the files if you need.
>
> Many thanks
>
> Shu Miao
>
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