[Wien] Two questions

[Torsten Andersen]

Dear Mr. Sabra,

your problem seems to be lapw1, not lapw2... the "segmentation fault"... 
so either you are running out of memory (add swap space or RAM, or 
decrase Gmax), or you have a buggy compiler that causes addressing 
outside of the valid memory segments (big arrays), and you might try to 
solve it by relaxing the compiler optimizations (-O3 instead of -O5).

Does your lapw1's run at all?
Or does it happen already in the step where the k-points are divided?

Try in a command-line to execute the command "x lapw1 -p" and see what 
comes out... if it works, try "x lapw2 -p"...

However, I am wondering why the script doesn't stop before lapw2 then...

Best regards,
Torsten Andersen.

mkhsabra at aec.org.sy wrote:
>  Dear Dr. Andersen;
>  
> Thank you for your help.
>  
> Stdout file:
> 
>  cp: canot stat '.in.tmp' no such file or directory
>  rm: canot remove = = == = = =     ==            ==
> 
> Dayfile:
>  
>  Lapwo -p 
>  lapw1 -p
>  parllab1(5) segmantation fault
>  ..         .. ...
>  ..            ....
> 
>   lapw2 crashed
> 
>  lapw2.error file :
> 
>  testerror: Error in parallel lapw2.
>   
>  It works for cells with 16 or 32 atoms.
> 
>   Best wishes
> 
>  M. K. Sabra
> 
> 
>>> Dear All wien users;
>>>
>>> 1- I wish you all  a very happy new year.
>>>
>>> 2- I am trying to build a supercell (2x2x2) of InP. I have got 64 atoms in
>>
>>>the *.struct file. But also I have got error:
>>> testerror: parallel lapw2 error. 
>>> How can I solve it. where the Gmax 9 ant no. k points is 27.
>>
>>Well, what is at the end of the dayfile? And in the other error files 
>>from lapw2?
>>
>>It could mean that communication is too slow between the computers, and 
>>it could also just be a statistical error... what happens if you run 
>>lapw2 again?
>>
>>
>>> 3- The 64 atoms ar generated from 10 inequvelant atoms. Do the
>>
>>calculations 
>>
>>>consider only the inequvelant atoms or all atoms in the struct file.
>>>
>>
>>Do they have different (and negative) numbers? Otherwise sgroup will 
>>reduce the struct file again...
>>
>>A calculation always consider all atoms in the struct file, once 
>>init_lapw has been successfully run.
>>
>>
>>
>>> please help
>>>
>>> best wihes
>>>
>>> M. K. Sabra
>>>
>>>  
>>>
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>>
>>-- 
>>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>>AG Hübner, Department of Physics, Kaiserslautern University
>>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>>
>>Symposium on Excited-state properties of solids, Mannheim 2005:
>>See: http://cmt.physik.uni-kl.de/XSM05/
>>
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>>Wien mailing list
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>>
> 
> 
> 
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/