Cannot assign more than 5 cores for AKMC

[pshinyeong]

Hello,

I am trying to run AKMC with cluster but it seems that I can't assign more than 6 cores. When using low calculation parameter with lcao 1 node 7 cores, qatk_quantum licensed number of users already reached appears.. When using forcefield to run AKMC 1 node 7 cores, qatk_forcefield licensed number of users already reached appears too. 

Considering that AKMC is quite heavy calculation, I don't understand why the licenses stated above can only allow one core per license. It seems that I have 5 qatk_quantum and qatk_forcefield license each.

Is there a way around this?

Thank you

[Anders Blom]

With 5 licenses you can only parallelize over up 5 concurrent saddle searches but each on of these can run on multiple cores, using MPI parallelization. You do however have to set processes_per_saddle_search=N correctly in the ParallelParameters object attached to the calculator (cf. https://docs.quantumatk.com/manual/Types/AdaptiveKineticMonteCarlo/AdaptiveKineticMonteCarlo.html#parallel-saddle-searches), so that 5*N = M = the total number of MPI processes you spawn (mpiexec -n M).

[pshinyeong]

Hello,

I’m revisiting this topic because I encountered the same license error while running AKMC with a trained MTP. Specifically, when I use the forcefield calculator and assign more than 7 cores, I get a license error that says, “licensed number of users already reached.”

You previously mentioned that I could set processes_per_saddle_search in the ParallelParameters object to distribute the cores per saddle search. However, it seems that this option isn’t available when I’m using the forcefield calculator (TremoloXCalculator())

Is there another way to manage core allocation for the forcefield calculator under the same license restrictions? I want to make full use of the available cores to speed up this calculation.

Thanks!