Author Topic: Cannot assign more than 5 cores for AKMC  (Read 701 times)

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Offline pshinyeong

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Cannot assign more than 5 cores for AKMC
« on: March 19, 2024, 10:29 »
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

Offline Anders Blom

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Re: Cannot assign more than 5 cores for AKMC
« Reply #1 on: March 26, 2024, 23:28 »
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).