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Re: [lammps-users] regarding fix neb
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Re: [lammps-users] regarding fix neb

From: Deepesh Giri <pravindeepesh@...24...>
Date: Wed, 11 Oct 2017 19:01:47 -0500

Thank you Axel. 
It looks like it is the difference in version of the Lammps I have been using that got me this problem.


On Wed, Oct 11, 2017 at 4:46 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Wed, Oct 11, 2017 at 5:15 PM, Deepesh Giri <pravindeepesh@...24...> wrote:
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: ​

the syntax and features for NEB were changes with LAMMPS version 20 June 2017




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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.