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aiidalab / aiidalab-qe

AiiDAlab App for Quantum ESPRESSO
https://aiidalab-qe.readthedocs.io/
MIT License
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Using QE auto-parallelisation feature to give the default parallelization setting #358

Open unkcpz opened 1 year ago

unkcpz commented 1 year ago

Since v.7.1, the code tries to guess a reasonable set of parameters for the k-point, linear-algebra, and task-group parallelizations, if they are not explicitly provided in the command line.

Check QE doc for details, in principle the code will do what we need. For the localhost, it is worth installing the QE 7.1 by default and using this feature. Excerped from QE doc: image

For the remote machine, since not sure the qe7.1 will be used, we have implemented the mechanism for deducting the resource setting for # of CPUs and # of pools from the computer setup.

unkcpz commented 1 year ago

@mbercx do you already start using QE7.1? It seems the user do not need do anything and the parallelization will automatically set for the calculation?