How to configure extra options on submit command

[daniel....@gmail.com]

Hi Everyone,

I want to change the way aiida submits my jobs. Original it was:

$sbatch _aiidasubmit.sh

Now I want something like

$sbatch -A mr23 -C mc _aiidasubmit.sh

Thanks! 

Daniel 

[Giovanni Pizzi]

Hi Daniel.

You can specify those options directly in the file, rather than in the command line.

For the account (-A), this already exists as an option in AiiDA, you can do something like this when you submit:

[...]

            'metadata': {
                'options': {
                    'resources': {"num_machines": 1},
                    'max_wallclock_seconds': max_walltime,
                    'account': 'mr23'
                }
[...]

For the -C option, I think we don't have an option yet, but you can use the custom_scheduler_commands, adding one more key to the `options` dictionary above:

'custom_scheduler_commands': '#SBATCH -C mc'

(the second string is the syntax of sbatch to specify the options in the file rather than in the command line - note that I didn't check it).

You can see all options here:

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

Another way to achieve the goal is to create a computer `daint-mc` for the multicore partition and, in the prepend-text of the computer, add `#SBATCH -C mc`.

[You can create a second computer `daint-gpu` for the GPU partition, if you have access to it (in any case, you'll have to use different codes, so having two computers is not a real issue).]

Best,

Giovanni

-- 
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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[daniel....@gmail.com]

Thanks this worked well for me. I ended up going with creating a new computer and prepending "#SBATCH -C mc'" as a command 

Daniel