[Pw_forum] Running jobs with Script on a cluster

[Elliot Menkah]

Hello Masoud,

Thank you for the information.

I did try it but it didn't really work as expected. ( still giving me 
Errors)

Thank you

Kind Regards,

Elliot.




On 12/28/2013 08:35 AM, Masoud Nahali wrote:
> Elliot wrote:
>
>     Hello,
>     Can someone please help me incorporate my prepared job to be ran on a
>     cluster into the script(run_example) that is used to ran Quantum
>     Espresso calculations on a cluster. I'm working with a 128 core
>     cluster and I would like to use 8 cores.
>
>
>
> a short reply:
>
> your input:
> outdir = '/path/to/your/folder/tmp/'
> pseudo_dir = '/path/to/pseudo/'
>
> a command to run pw.x in parallel (without the script):
>
> /path/to/openmpi/bin/mpirun -np 8 /path/to/Quantum-Espresso/bin/pw.x <your-input.in  <http://your-input.in>  > your-output.out
> Also you can set yourenvironment_variables to run the examples using the script. In this case you should revise the following line to run the examples in parallel.
> PARA_PREFIX="/path/to/openmpi/bin/mpirun -np 8"
>
>
> ps*
> if you have already defined your paths in the .bashrc you won't need to write "/path/to/..." in above lines.
>
>
>   
>               Best Wishes, m
>
>
>
>
>
> ----------------------------------------
> Masoud Nahali
> SUT
> masoud.nahali at gmail.com <mailto:masoud.nahali at gmail.com>
> alum.sharif.edu/~m_nahali <http://alum.sharif.edu/%7Em_nahali>
>
>
>
>
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-- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
            elliotsmenkah at hotmail.com

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