Dear Lammps users,
I have been running NEB calculations for some time and one of the lines in my script where I define the spring constant is as follows:
“fix 1 all neb 10”
Then I realized that I can add perpendicular components of the force in this script when I went through the Lammps documentation. I change the above line to
“fix 1 all neb 10 perp 10”
The NEB script was working fine in first case but when I added perpendicular component then it gives the output as “illegal NEB command”. I tried all the commands given in the documentation but none of them worked. And when I using “fix 1 all neb 10” then it works completely fine. It is really perplexing. Is there anything that I should take care of while adding the perpendicular component ?
Regards,
Deepesh
Dear Lammps users,
I have been running NEB calculations for some time and one of the lines in
my script where I define the spring constant is as follows:
"fix 1 all neb 10"
Then I realized that I can add perpendicular components of the force in
this script when I went through the Lammps documentation. I change the
above line to
"fix 1 all neb 10 perp 10"
The NEB script was working fine in first case but when I added
perpendicular component then it gives the output as "illegal NEB command".
I tried all the commands given in the documentation but none of them
worked. And when I using "fix 1 all neb 10" then it works completely fine.
It is really perplexing. Is there anything that I should take care of while
adding the perpendicular component ?
are you looking at the documentation that matches the version of LAMMPS
you are using?
the online documentation always represents the very latest development
version, which may have new features and differences in syntax to older
versions of LAMMPS.
as you can see here: http://lammps.sandia.gov/bug.html
the syntax and features for NEB were changes with LAMMPS version 20 June
2017
axel.
Thank you Axel.
It looks like it is the difference in version of the Lammps I have been using that got me this problem.
Regards,
Deepesh