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NEB calculation and parallelization

Posted: Wed Jun 04, 2014 4:02 pm
by gVallverdu
Hello

I would like to know if there is an optimal choice of the number of processor for NEB calculation ?

Assuming there are 5 points on my path, can I suppose that processors are equally distributed to each point ?

Thus if a simple ionic relaxation is efficient with 24 processors will I keep approximately the same efficiency on 24 * (#?of points) processors for a NEB calculation ?

Thanks

Re: NEB calculation and parallelization

Posted: Thu Sep 12, 2024 7:50 am
by support_vasp

Hi,

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