[Pw_forum] Why my test-calculation is so slowly? SGI4700 for Si take about 1 hours

Lo_wan_2005XW lo_wan_2005 at hotmail.com
Tue Nov 11 02:55:55 CET 2008

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.in > si.scf.$diago.out




$PARA_PREFIX $PW_COMMAND < si.scf.$diago.in > 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. 



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