Dear all experts,
I sincerely wrote to you for some help.
I am working the oxidation reaction between Ni-Cr-Fe alloy and water by ReaxFF potential by lammps-daily, which is a pre-built lammps executable.
The force field parameterization is the combination of Shin et al. ACS Catalysis 2015 Cr/Fe/C/O/H/S and Raymand et al and Zn/O/H 2010 Dummy Zn/Cr;Zn/Ni;Zn/Fe;
The lammps version is lammps-17Nov16.
However, I always lost the atoms after the 1st dump image.
I checked my log.lammps file, but found nothing dangerous.
I attached my input.script and log.lammps,
Please check them and give me some advices which are highly appreciated by me!
Thanks in advance,
Best regards,
Xiaolong from Korea Aerospace University
log.lammps (75.4 KB)
Dear all experts,
I sincerely wrote to you for some help.
I am working the oxidation reaction between Ni-Cr-Fe alloy and water by
ReaxFF potential by lammps-daily, which is a pre-built lammps executable.
The force field parameterization is the combination of Shin et al. ACS
Catalysis 2015 Cr/Fe/C/O/H/S and Raymand et al and Zn/O/H 2010 Dummy
Zn/Cr;Zn/Ni;Zn/Fe;
The lammps version is lammps-17Nov16.
However, I always lost the atoms after the 1st dump image.
I checked my log.lammps file, but found nothing dangerous.
what do you call it, when your energies, pressure are diverging and
printing NaN instead of a number in the first step already?
i would say, that is highly alarming and most likely the result of a
bogus initial structure.
upon closer inspection, this is confirmed, since you are reading a
data file with explicit bonds, angles and dihedrals.
with reaxff, however, those are computed implicitly and _must not_ be
defined explicitly.
axel.