Incorrect args for pair coefficients: pair_reax

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1

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:

  1. Run reax/c on the cluster (faster and uses less memory), or
  2. Run the same reax on your local computer (can be windows, mac, or linux).

Ray

2

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.

Cheers,
Ray