Hi,all,
I want to use a new reax force field which is not in LAMMPS described in this paper:
Simulations on the thermal decompositions of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field, Journal of the American Chemical Society, 127, 7192-7202.
I wrote a new force field file according to the reax force field in LAMMPS,ffield.reax. But when I ran the simulation, there is an error said that “Error or end-of-file reading unit 4 on line: 49”.
Anyone know why there is such an error and how to fix it?
Thank you!
Chenchen
Undoubtably because you didn't format the file
correctly. You can put debug statements in pair_reax.cpp
where it reads the file and figure out where it is messing
up.
Steve
Hi,Steve,
Thank you for your reply. I searched the mail list and found that someone also met this problem before. It seems that if I want to use new parameters of reax in LAMMPS,I need to make a small modification to the LAMMPS code.But I don’t know how to do that…Can anyone who is expert in this help me?
Thank you!
Chenchen
Not so - if you want to create a new parameterization of ReaxFF that matches
the format of the existing potentials/ffield.reax* files, then LAMMPS
will read it, without modifying the src code. If you don't format the
file correctly, than LAMMPS may, of course, have problems
reading the file.
Steve