[Wien] question about how to continue calculation on a supercomputer with unix system (Stefaan Cottenier)

[Stefaan Cottenier]

> I am not sure I understood your  answer. If I run "run_lapw -i 1  
> -NI". then "In this way, every
> iteration is technically independent of what came before, and all   
> info about the previous iterations is used and read from files. "   
> Does it mean that after this iteration, the result will be saved   
> back the files? therefore I may continue to run another iteration?

At the end of every iteration, the results of that iteration are  
always available as files. The -1 option makes sure you do just one  
iteration, and therefore you can can reliably determine the queue  
class and you avoid that the job is killed halfway an iteration. The  
-NI tells wien2k to use the previous mixing history (which it needs  
for fast convergence).

Stefaan



>
> regards
>
>
>
> Dong
>
>
> In the last e-mail you said:
> "
>
> Other people might have smarter strategies, but one that works is to
> add "-i 1 -NI" to your run_lapw command (= run only 1 iteration and
> reuse the broyden files if there are any). In this way, every
> iteration is technically independent of what came before, and all info
> about the previous iterations is used and read from files. It avoids
> that you have to let your calculation crash due to exceeding the wall
> time limit.
>
> It requires that at the end of your pbs script you set the command to
> submit this very same pbs script again. In this way, iteration after
> iteration is executed, in an endless loop. You have to watch it (once
> per day?) to decide whether convergence is reached and stop it by e.g.
> removing the pbs script. It will then "crash" in a clean way after the
> current iteration.
>
> If you inspect the wall time used after the first iteration (by having
> the dayfile copied within the pbs script, for instance), you can adapt
> the required wall time accordingly. This will ensure you do not ask
> more walltime than you need, and on most systems this means your jobs
> will spend less time in the queue.
> "
>
>
>
>
> Dong SU,Ph.D
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
>
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>
>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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