Hi, Axel
Thanks. I adjust the interaction assignment:
pair_style hybrid eam reax/c NULL lj/cut 10.0
pair_coeff 1 1 eam …/…/potentialfile/Au_u3.eam
pair_coeff * * reax/c ffield.reax.cho NULL C O
pair_coeff 1 2 lj/cut 0.03410 3.003
pair_coeff 1 3 lj/cut 0.02469 3.600
Then, new error appear: ERROR: Pair style reax/c requires atom attribute q (…/pair_reaxc.cpp:358)
log file
read_data ./gblmp
orthogonal box = (-118.888 -102.66 -10) to (121.469 107.527 57.8402)
1 by 1 by 1 MPI processor grid
reading atoms …
22147 atoms
group Au type 1
3548 atoms in group Au
group C type 2
18273 atoms in group C
group O type 3
326 atoms in group O
pair_style hybrid eam reax/c NULL lj/cut 10.0
pair_coeff 1 1 eam …/…/potentialfile/Au_u3.eam
Reading potential file …/…/potentialfile/Au_u3.eam with DATE: 2007-06-11
pair_coeff * * reax/c ffield.reax.cho NULL C O
Reading potential file ffield.reax.cho with DATE: 2011-02-18
pair_coeff 1 2 lj/cut 0.03410 3.003
pair_coeff 1 3 lj/cut 0.02469 3.600
#---------------set velocity to atoms--------------
timestep 0.0001
thermo_style custom step temp press pe
thermo 100
min_style cg
minimize 1.0e-15 1.0e-15 10000 10000
ERROR: Pair style reax/c requires atom attribute q (…/pair_reaxc.cpp:358)
Last command: minimize 1.0e-15 1.0e-15 10000 10000
Could you please help me with this error
Thanks