NEB calculation and parallelization
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NEB calculation and parallelization
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
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
Last edited by gVallverdu on Wed Jun 04, 2014 4:02 pm, edited 1 time in total.
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Re: NEB calculation and parallelization
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