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 > 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" 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 alum.sharif.edu/~m_nahali -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131228/c8147c8a/attachment.html
