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marvel-nccr / ansible-role-aiida

An ansible role that installs and configures AiiDA on Ubuntu.
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Make the `mpirun_command` in the template for the computer setup customizable #68

Closed sphuber closed 3 years ago

sphuber commented 3 years ago

It currently is hardcoded: https://github.com/marvel-nccr/ansible-role-aiida/blob/e5802da328e9dd1fe70612a5ffbea98b43c43147/templates/computer.yml#L6

The command can be scheduler dependent, however. For example for a SLURM scheduler, one should run srun -n {tot_num_mpiprocs} instead. For Quantum Mobile 20.11.a2 for example, SLURM is used, but the localhost computer is not configured to use srun.