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You can find a Jacapo parallel NEB example here. This same script can be used for a restart (the interpolated traj files are only recreated if they don't exist). Later on in the NEB (discussed here) it is good to set climbing=True and switch to the FIRE method, shown here.
Some important notes:
- the number of processors selected for a parallel NEB must be an integer multiple of the NumberOfImages-2 (the images at the end points are "fixed").
- Parallel NEB settings (e.g. number of cores) can be debugged running in the suncat-test queue with 1 processor per non-fixed image.
- this restart example turns Later on the "FIRE" and and "climb" parameters: this is for later in the calculation. The documentation here discusses the reasons for that (although perhaps doesn't spell out clearly what the criteria are for turning those on)in the NEB (discussed here) it is good to set climbing=True and switch to the FIRE method, shown here. As best I can tell, this page doesn't provide good instructions for when to turn those on.
Perturbing Jacapo Calculations
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