Please reply to the list not to me, thanks.
I don’t see anything wrong. Something else must be happening on your cluster. Try the following:
- Run reax/c on the cluster (faster and uses less memory), or
- Run the same reax on your local computer (can be windows, mac, or linux).
Okay, I just realized what was wrong in your input script. From pair_style reax doc page, “The filename is required as an argument in the pair_coeff command. Any value other than “ffield.reax” will be rejected (see below).”.
So your " /home/she8/heshuai/Kerogen_Reax/reax/ffield.reax" should be replaced with only ffield.reax.