[Pw_forum] Running jobs with Script on a cluster

Masoud Nahali masoudnahali at gmail.com
Sat Dec 28 09:35:25 CET 2013

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 > your-output.out

Also you can set your environment_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
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