NEB calculation and parallelization
Posted: Wed Jun 04, 2014 4:02 pm
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