[gpaw-users] Memory Usage for NEB Calculations

[Jens Jørgen Mortensen]

> I would suggest parallelizing over the images, i.e. using parallel=True 
> and assigning more CPUs.  I think that requires a number of CPUs which is 
> a multiple of the number of images.  It also requires using the 
> communicator keyword on each calculator to assign a set of ranks, which I 
> guess is rather bothersome to write up, and I notice now that it isn't 
> documented in the manual yet for some reason.

Parallel NEB:

https://wiki.fysik.dtu.dk/gpaw/tutorials/neb/neb.html
https://wiki.fysik.dtu.dk/ase/ase/neb.html#parallelization-over-images

Here is an example using SingleCalculatorNEB:

https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/COCu111_2.py

Jens Jørgen

> To summarize, I would recommend th SingleCalculatorNEB.
> 
> Can any NEB-people reveal how they usually parallelize over images?
> 
> Regards
> Ask
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