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The latest stable version of Siesta is 3.1 and users are strongly encouraged to use it.
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 +
To load the siesta module, execute:
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 +
<pre>
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module load siesta/3.1
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</pre>
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You can add this line to your startup script (.bashrc) to avoid executing it every time you log in.
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 +
Both serial and mpi compiled executables are available, named siesta-serial and siesta-mpi respectively.
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 +
Example of starting an mpi job (after module is loaded):
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 +
<pre>
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sqsub -q mpi -r 40m -n 4 -o example.out -i example.fdf siesta-mpi
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</pre>
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Example of starting a serial job (after module is loaded):
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<pre>
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sqsub -q serial -r 40m -o example.out -i example.fdf siesta-serial
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</pre>
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<b>Note</b>: sometimes Siesta crashes when trying to generate xml output.  You can disable this output by adding
 +
 +
<pre>
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WriteXML F
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</pre>
 +
 +
to your .fdf input file.

Revision as of 23:54, 4 April 2012

SIESTA
Description: Linear-scaling DFT based on Numerical Atomic Orbitals
SHARCNET Package information: see SIESTA software page in web portal
Full list of SHARCNET supported software



The latest stable version of Siesta is 3.1 and users are strongly encouraged to use it.

To load the siesta module, execute:

module load siesta/3.1

You can add this line to your startup script (.bashrc) to avoid executing it every time you log in.

Both serial and mpi compiled executables are available, named siesta-serial and siesta-mpi respectively.

Example of starting an mpi job (after module is loaded):

sqsub -q mpi -r 40m -n 4 -o example.out -i example.fdf siesta-mpi

Example of starting a serial job (after module is loaded):

sqsub -q serial -r 40m -o example.out -i example.fdf siesta-serial

Note: sometimes Siesta crashes when trying to generate xml output. You can disable this output by adding

WriteXML F

to your .fdf input file.