NEB calculation don't run with ReaxFF force field

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1

Thanks for the nice small example. This is not a ReaxFF problem. Rather, you
used NEB without an atom map. The documentation tells you not to do this.
You can get the same behavior in the NEB examples by the following edit to
in.neb.hop1:

#atom_modify map array sort 0 0.0
atom_modify sort 0 0.0

Aidan

2

I'm confused. NEB has error checks for not using an atom map
or having atom sorting enabled. How was the user able to run
if those settings were not correct?

Steve

3

The error occurs before the error check.

4

Just posted a patch that should flag this error instead of crashing.

Steve