[lammps-users] ERROR: Unknown command: neb 0.0 0.001 10000 5000 500 final-coordinates

Dear LAMMPS users,

I am trying to use the “neb” command and am getting the following error;

ERROR: Unknown command: neb 0.0 0.001 10000 5000 500 final-coordinates

I see the components of the “replica” package in my src directory and I am going to re-build LAMMPS again. However, I thought of posting this in case I am making some error in writing the command. I have the ASCII file (final-coordinates) specifying the final atom coordinates on other side of barrier in the folder with the input script.

Would you be able to let me know if there are any issues with the command that I have written?

Thanks,
Mihir.

Are you using the current version of LAMMPS? Is there
a src/neb.cpp file?

Steve

Steve,

Thanks for your response. There was a src/neb.cpp file but I guess there were some issues rebuilding. I went through the process again and rebuilt LAMMPS and now it recognizes the command.

However, it is giving me an Illegal NEB command error suggesting some issues with the syntax. The version that I am using is 5 Dec 2010. Again the command is;

neb 0.0 0.001 10000 5000 500 final-coordinates

Thanks,
Mihir.

Have you tried the most current version? The on-line doc
pages are always for the most current version.

Steve