Possible bug in the Neb’s new atom ID check


I am using the 21-Nov13 lammps version in the calculation of an energy barrier via NEB. I am attempting to use the older functionality of NEB where a final system configuration file is provided with the neb command and the intermediate replica configurations are linearly interpolated. In my input script I use the command:

neb 0.1 0.0 1000 500 50 final coords.final

However, I receive an “Invalid atom IDs in neb file” error. I checked my initial and final configurations and they are in the required format. The first non-blank/non-comment line of my final configuration file lists N (number of lines that follow), as required with the latest NEB update.

I believe there is an error on line #467 of neb.cpp:

if (ntotal != (nreplica-1)*nlines)

should be

if (ntotal != nreplica*nlines)



yes, you’re right - the (nreplica-1)*nlines logic is faulty

this will be fixed in the next patch …