I’m trying to execute a program with Reax force field using new parameters instead of the original parameters in LAMMPS. I copied the file with new parameters to the directory I’m running LAMMPS from. There was an error when I tried to run the program. The error is “Error or end-of-file reading unit 4 line: 59”. Does someone know what caused this error and how to fix it? Your suggestions are greatly appreciated.
For your reference, I attached the input file and the new ffield.reax.
If the original file works and yours doesn't, then
you'll need to figure out what is broken due
to your additions. You can look in the Fortran
lib/reax to see where it reads the file and where
it's having trouble.
Thanks for the information. These new parameters are from this paper with the title of " ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation' (Kimberly Chenoweth, Adri C. T. van Duin, and William A. Goddard, J. Phys. Chem. A, 2008, 112 (5), pp 1040-1053)", which is totally different from the parameters in LAMMPS. I discussed with Prof. Adri van Duin who developed this ReaxFF code. He addressed if I want to make these new parameters work properly with the LAMMPS code, I have to make a small modification to the source code in LAMMPS. But I'm not familiar with LAMMPS code. So, I'm wondering if there is an expert in charge of REAXFF and if he can help me do this. Thanks a lot!