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You can find a Jacapo parallel NEB example in /afs/slac/g/suncat/example/parneb.py. Some lines need to change for a restart. An example is in the same directory in parneb_restart.py.Note that

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 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).