[Pw_forum] Running jobs with Script on a cluster
elliotsmenkah at yahoo.com
Mon Dec 30 14:49:56 CET 2013
Thank you for the information.
I did try it but it didn't really work as expected. ( still giving me
On 12/28/2013 08:35 AM, Masoud Nahali wrote:
> Elliot wrote:
> 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"
> 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
> masoud.nahali at gmail.com <mailto:masoud.nahali at gmail.com>
> alum.sharif.edu/~m_nahali <http://alum.sharif.edu/%7Em_nahali>
> Pw_forum mailing list
> Pw_forum at pwscf.org
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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