Dear all.
When I use ffield.reax.lg to anlyse mechanical properties , there are always some errors which I never met before. I don’t know the which aspect is wrong and what the errors mean and how to solve it.
Attached is my in file and error file .
Thank you !
Best wishes
Yong Zhang
in.si (1.86 KB)
error (11.3 KB)
Dear all.
When I use ffield.reax.lg to anlyse mechanical properties , there are
always some errors which I never met before. I don't know the which aspect
is wrong and what the errors mean and how to solve it.
none of that is a LAMMPS error. they are obviously from your MPI library.
you need to contact the user support of the machine you are running on.
it looks like there is a hardware problem with your communication hardware.
axel.
Dear axel,
Thank you for your reply!
It seems that it’s a hardware problem. When i use the machine and ffield.reax.lg to simulate carbon material, I
can get the computing result with no error.But when i analyse material of Si with ffield.reax.lg ,there‘re always error like that.
So it looks like there’re no problem of machine&hardware.
So what’s the problem?
Thank you !
Best wishes
Yong Zhang
Have you read the paper that goes with the reaxff-lg parameter file (http://pubs.acs.org/doi/abs/10.1021/jp201599t)? The reaxff-lg was only parameterized for C, N O, H and the Si, S, and X are just leftovers from previous parameterizations that they forgot to delete from the file before they published it. Any results you get from them are totally bogus.
-Ben
Thank you for your message, I’ll read the paper carefully.
Best regards
Yong Zhang