Dear lammps developers, I need your help about the modification of NEB code.

Dear lammps developers,

I am calculating the energy barrier of dislocation nucleation in metal nanowires. I have attached one of my results (graph 1).

In my simulation, the initial state (see graph 2 attached) and the final state (see graph 3 attached) have both been relaxed before NEB calculation. However, one can see from the graph attached that the final state have changed during simulation (see graph 4 attached). I know the final state was driven to find the minimum energy state during the NEB calculation, for it is not the minimum energy state at the beginning of my simulation.

However in my simulation, I just want to find the energy barrier between the initial and the final states, and it will be better for the two states to be fixed. Meanwhile, I realize in free end NEB calculation, the final state is fixed. Therefore, I want to modify the neb.cpp or the fix_neb.cpp in REPLICA package to fix the initial and the final state. Is it easy for me the do such modify? Could you give me some suggestions about which code should be modified?

Thank you.

H. Wei

graph 1 -- NEB calculation.jpg

graph 2 -- initial state at the beginning.jpg

graph 3 -- final state at the beginning.jpg

graph 4 -- final state at the end.jpg

Dear lammps developers,

I am calculating the energy barrier of dislocation nucleation in metal
nanowires. I have attached one of my results (graph 1).

In my simulation, the initial state (see graph 2 attached) and the final
state (see graph 3 attached) have both been relaxed before NEB calculation.
However, one can see from the graph attached that the final state have
changed during simulation (see graph 4 attached). I know the final state
was driven to find the minimum energy state during the NEB calculation, for
it is not the minimum energy state at the beginning of my simulation.

However in my simulation, I just want to find the energy barrier between the
initial and the final states, and it will be better for the two states to be
fixed. Meanwhile, I realize in free end NEB calculation, the final state is
fixed. Therefore, I want to modify the neb.cpp or the fix_neb.cpp in
REPLICA package to fix the initial and the final state. Is it easy for me
the do such modify? Could you give me some suggestions about which code
should be modified?

whether changes to the code are easy for you depends mostly your
C++ programming skills and your ability to understand the flow of
control in LAMMPS. nobody but you yourself or people that know
you well will be able to tell that. there is no harm in reading the code
and trying to make sense of it, and then come back to us with
questions about it.

axel.