.. _Siesta:

Siesta
======

De acordo com a `página do Siesta <https://departments.icmab.es/leem/siesta/>`_,
"*SIESTA is both a method and its computer program implementation, to perform
efficient electronic structure calculations and ab initio molecular dynamics
simulations of molecules and solids. SIESTA's efficiency stems from the use of
strictly localized basis sets and from the implementation of linear-scaling
algorithms which can be applied to suitable systems. A very important feature
of the code is that its accuracy and cost can be tuned in a wide range, from
quick exploratory calculations to highly accurate simulations matching the
quality of other approaches, such as plane-wave and all-electron methods*".


Versões Disponíveis
-------------------

* siesta/4.0.2
* siesta/4.1.5.mpi
* siesta/4.1.5.serial
* siesta/4.1-b3(default)


Submissão de Jobs em Paralelo
-----------------------------

Crie um arquivo chamado, por exemplo, *submit_paral_jobs.sh*.

.. code-block:: bash

   #!/bin/bash
   #SBATCH -t 24:00:00 -n 16

   export INPUT="ch4.fdf"
   export OUTPUT="*"

   module load siesta/4.1.5.mpi
   job-nanny srun -n 16 siesta.mpi < ch4.fdf

Para submeter o processo, basta usar o comando:

.. code-block:: bash

  sbatch submit_paral_jobs.sh


Submissão de Jobs Seriais
-------------------------

Crie um arquivo chamado, por exemplo, *submit_serial_jobs.sh*.

.. code-block:: bash

   #!/bin/bash
   #SBATCH -t 24:00:00

   export INPUT="32_h2o.fdf"
   export OUTPUT="*"

   module load siesta
   job-nanny siesta.serial < 32_h2o.fdf

Para submeter o processo, basta usar o comando:

.. code-block:: bash

   sbatch submit_serial_jobs.sh


Referências
-----------

Para informações adicionais sobre o software, consulte a `página do Siesta <https://departments.icmab.es/leem/siesta/>`_.