Anyone here uses Quantum Espresso through Maestro can tell me a bit more about the calculation panel setting:
I understand that -npools
option must be divisible by the number of processors (threads). But I don't really understand the -ntg
option. I am running some geometry optimization with $4 \times 4 \times 1$ kpoints but certain setting cause the calculation to fail. The job will get submitted, but I would get back an error like:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine divide_et_impera (1):
some nodes have no k-points
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Does -ntg
depend on the number of kpoints you use? And if you can also tell me how much more the simultaneous jobs
options speed up the calculation then that would be greatly appreciated! I have tried to increase the simultaneous jobs
but it doesn't seems to really speed up the calculation... maybe it has to do with how I specified other paramters (-npool, -ntg, etc. )
I am trying to find the best way to speed-up the calculation, but so far it has been trials and errors. I would like to understand this setting more, and know how to speed-up my calculation.