specify the number of GPU

[Conrard Giresse TETSASSI FEUGMO]

HI 

I  using AiiDA 2.0.1 and am trying to run  a calculation using GPU 

Please I will like to know the keyword to specify the number of GPU 

# SBATCH --gres=gpu:1

Best,

Conrard Tetsassi 

[Giovanni Pizzi]

Dear Conrard,

you need to use the `custom_scheduler_commands` option of the CalcJob, see here:

https://aiida.readthedocs.io/projects/aiida-core/en/latest/topics/calculations/usage.html#options

The docs say:

Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command

E.g. you can use something like this before submission (if you use a builder; otherwise equivalently add the option to the 'options' dictionary if you are passing the inputs as a dictionary, in parallel with the job resources): 

builder.metadata.options.custom_scheduler_commands = "# SBATCH --gres=gpu:1"

Best,

Giovanni Pizzi

-- 
Giovanni Pizzi
EPFL and NCCR MARVEL
http://people.epfl.ch/giovanni.pizzi 
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

--
AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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