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→Example of job script
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To run a job, you will need to set an input file and access to [https://www.cpmd.org/wordpress/index.php/documentation/pseudo-potentials/ pseudo-potential] that are available for download from CPMD website after authentication {only for registered users}. | To run a job, you will need to set an input file and access to [https://www.cpmd.org/wordpress/index.php/documentation/pseudo-potentials/ pseudo-potential] that are available for download from CPMD website after authentication {only for registered users}. | ||
If the input file and the pseudo-potentials are in the same directory, the command to run the program in parallel is: | |||
<code>srun cpmd.x <input files> > <output file></code> | |||
It is also possible to put the pseudo potential on another directory and run the code as follow: | |||
<code>srun cpmd.x <input files> <path to pseudo potentials location> > <output file></code> | |||
</translate> | </translate> | ||