[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
to
$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.
Thanks
XW
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