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1

Hi, Axel

Thank you for your reply.
I used the hybrid instead, and it shows the same error. ERROR: All pair coeffs are not set (…/pair.cpp:228)
I mean, in this system, all pair coeffs are set, Reaxff for C-C,C-O,O-O; LJ for Au-C, Au-O; EAM for Au-Au

pair_style hybrid eam lj/cut 10.0 reax/c NULL****pair_coeff 2 2 eam …/…/potentialfile/Au_u3.eam
pair_coeff 1 2 lj/cut 0.03410 3.003
pair_coeff 2 3 lj/cut 0.02469 3.600
pair_coeff * * reax/c ffield.reax.cho NULL C O

Is there anything problem for this?
Thanks
Best regard

2

Hi, Axel

Thank you for your reply.
I used the hybrid instead, and it shows the same error. *ERROR: All pair
coeffs are not set (../pair.cpp:228)*
*I mean, in this system, all pair coeffs are set, Reaxff for C-C,C-O,O-O;
LJ for Au-C, Au-O; EAM for Au-Au*

​no, they are _very obviously_ *not* all set. the error message is correct.
you are setting 2 3 twice and 1 3 is missing.​