Versions Compared

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

...

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 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).