[Pw_forum] Why my test-calculation is so slowly?

[lfhuang]

Dear Lo_wan:
    I am using SGI too, and  I sometimes encounter the problems like yours, which, however, always can be 
attributed to two reasons below:
(1) one/some of the nodes in paralleled jobs can not work well ;
(2) or can not commute well.
So, maybe you can change your job subscripts(including reducing No. of nodes), then see what happens.
In addition, I encountered some problems when I compile the packages with f90 compiler, and could you tell me
what is your compiler? Thanks!

Best Wishes!
Yours Sincerely
L.F.Huang

> Date: Tue, 11 Nov 2008 09:55:55 +0800
> From: Lo_wan_2005XW 
> Subject: [Pw_forum] Why my test-calculation is so slowly? SGI4700 for
> 	Si take about 1 hours
> To: 
> Message-ID: 
> Content-Type: text/plain; charset="gb2312"
> 
> 
> Dear PWscf users
> 
> I just download the code and install it in our SGI-4700 without any warnning or error.
> 
> After that, I try to do the example-calculation (example01).
> 
> My machine is SGI-Altex-4700, so I change the the following line in the file of run_example 
> 
>  
> 
> $PW_COMMAND  si.scf.$diago.out
> 
>  
> 
> to 
> 
>  
> 
> $PARA_PREFIX $PW_COMMAND  si.scf.$diago.out
> 
>  
> 
> I set 
> 
>  
> 
> PARA_PREFIX="mpirun -np 12"
> 
>  
> 
> After that, I type ./run_example
> 
> I can see the following in the screen:
> 
>  
> 
> sgi4700:~/Quantum-Espresso/espresso-4.0.3/examples/example01> ./run_example 
>  
> /disk2/Quantum-Espresso/espresso-4.0.3/examples/example01 : starting
>  
> This example shows how to use pw.x to calculate the total energy and
> the band structure of four simple systems: Si, Al, Cu, Ni.
>  
>   executables directory: /disk2/Quantum-Espresso/espresso-4.0.3/bin
>   pseudo directory:      /disk2/Quantum-Espresso/espresso-4.0.3/pseudo
>   temporary directory:   /disk2/tmp
>   checking that needed directories and files exist... done
>  
>   running pw.x as: mpirun -np 12 /disk2/Quantum-Espresso/espresso-4.0.3/bin/pw.x -npool 4
>   running bands.x as: mpirun -np 12 /disk2/Quantum-Espresso/espresso-4.0.3/bin/bands.x -npool 4
>  
>   cleaning /disk2/xgwan/tmp... done
>   running the scf calculation for Si...
>  
> 
> 
>  
> 
>  
> 
> By using "top", I can find there are 12 pw.x.  My machine take about 2 hours to finish this simple calculation. It is quite strange! 
> I compare the my output and the data saved in referece-directory, it shows that my result, like total energy, is right comparing with the referenced data.
> 
> Attached pleased find my output data.
> 
> I will appreciate if someone can kindly tell me the possible reason for it. 
> 
> Thanks
> 
> XW
> 
------
======================================================================
L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


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