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
NEB calculation and parallelization
Moderators: Global Moderator, Moderator
-
gVallverdu
- Newbie
- Posts: 13
- Joined: Mon Jan 17, 2011 9:43 am
- Location: Pau, France
- Contact:
NEB calculation and parallelization
Last edited by gVallverdu on Wed Jun 04, 2014 4:02 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: NEB calculation and parallelization
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP