NEB Restart


I don't know if you remember, but in June I asked about increasing the NEB functionality of LAMMPS. I was hoping that you may have implemented the 2 features I (and others) had asked for:

a) specify the filename for the final state as NULL, which would
assume that each replica already has its initial state. Thus you
could setup the states by having each replica read a unique data file
or restart file at the start of the script.

b) specify the filename for the final state as file.% which would
have each replica look for a file in the form file,0, file,1, etc -
this would be similar to (a) except that now the files could
list a subset of atoms that are to be overwritten with new coords
before starting NEB. Thus all the replicas could have the same
config before the neb command, and they would each update
a few atoms before starting NEB.

The systems I want to explore with the NEB functionality in LAMMPS are complicated, and therefore require user-specified initial guesses for each replica (image).



no, sorry, I haven’t had time to look into NEB further.