[Smeagol-discuss] Does smeagol require a lof of memory?

[Ivan Rungger]

Dear Xiaogong,

  it could be that there is not enough memory. To find out for sure you
would have to run a memory profiler on the code or run it in a debugger.
Some compilers will tell you if the program runs out of memory. With the
SZP basis you have 1224 in your unit cell, and with the SZ basis you
have 544. I think this might be a borderline case, although I would
expect the SZ case to run. What you might try is to reduce all the
memory intensive options, for example use a very small mesh-cutoff like
20 Ry , very few energy points like 1 or 0 and so on (just to test!).
Then if you really reduce this to a minimum maybe it will run, in which
case you know that there is not enough memory.

Cheers,

 Ivan

> This is a serial run. It does not show any other error messages so I do 
> not know why it exited abnormally. It should not be due to the 
> compilation or library problems since my calculation on a simpler system 
> goes on very well. We can see that there is a big memory allocation of 
> 1137 MB or 697 MB. I have a memory with 2G bytes. Did it exit due to the 
> memory problem, please?
>
> Thank you very much!
>
> Sincerely,
> Xiaohong
>
>
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>   


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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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