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<div>Dear Lo_wan:
<BR>
I am using SGI too, and I sometimes encounter the problems like yours, which, however, always can be
<BR>
attributed to two reasons below:
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(1) one/some of the nodes in paralleled jobs can not work well ;
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(2) or can not commute well.
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So, maybe you can change your job subscripts(including reducing No. of nodes), then see what happens.
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In addition, I encountered some problems when I compile the packages with f90 compiler, and could you tell me
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what is your compiler? Thanks!
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<BR>
Best Wishes!
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Yours Sincerely
<BR>
L.F.Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Tue, 11 Nov 2008 09:55:55 +0800
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</FONT><FONT color=#444444>> From: Lo_wan_2005XW
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] Why my test-calculation is so slowly? SGI4700 for
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</FONT><FONT color=#444444>> Si take about 1 hours
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</FONT><FONT color=#444444>> To:
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="gb2312"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Dear PWscf users
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> I just download the code and install it in our SGI-4700 without any warnning or error.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> After that, I try to do the example-calculation (example01).
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> My machine is SGI-Altex-4700, so I change the the following line in the file of run_example
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> $PW_COMMAND si.scf.$diago.out
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> to
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> $PARA_PREFIX $PW_COMMAND si.scf.$diago.out
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> I set
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> PARA_PREFIX="mpirun -np 12"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> After that, I type ./run_example
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> I can see the following in the screen:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> sgi4700:~/Quantum-Espresso/espresso-4.0.3/examples/example01</FONT><FONT color=#444444>> ./run_example
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> /disk2/Quantum-Espresso/espresso-4.0.3/examples/example01 : starting
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> This example shows how to use pw.x to calculate the total energy and
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</FONT><FONT color=#444444>> the band structure of four simple systems: Si, Al, Cu, Ni.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> executables directory: /disk2/Quantum-Espresso/espresso-4.0.3/bin
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</FONT><FONT color=#444444>> pseudo directory: /disk2/Quantum-Espresso/espresso-4.0.3/pseudo
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</FONT><FONT color=#444444>> temporary directory: /disk2/tmp
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</FONT><FONT color=#444444>> checking that needed directories and files exist... done
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> running pw.x as: mpirun -np 12 /disk2/Quantum-Espresso/espresso-4.0.3/bin/pw.x -npool 4
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</FONT><FONT color=#444444>> running bands.x as: mpirun -np 12 /disk2/Quantum-Espresso/espresso-4.0.3/bin/bands.x -npool 4
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> cleaning /disk2/xgwan/tmp... done
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</FONT><FONT color=#444444>> running the scf calculation for Si...
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> 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!
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</FONT><FONT color=#444444>> 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.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Attached pleased find my output data.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> I will appreciate if someone can kindly tell me the possible reason for it.
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Thanks
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> XW
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</FONT><FONT color=#444444>>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
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P.O.Box 1129, Hefei 230031, P.R.China
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Tel: 86-551-5591464-328(office)
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Fax: 86-551-5591434
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Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
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<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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