data file

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1

hello dear
i:m working on water and cu…data file just contains water (not cu) and i’ve defined cu in input code in a a spherical region…it shows this error “you must define pair style before pair coeff” …do you think it’s concluded of defining atoms like above…
thanks

Water

read_data wat.data

group oxygen type 2
group hydrogen type 1
group cu type 3
group Water type 1 2

Cu

lattice fcc 3.610
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu

set group oxygen charge -0.8476
set group hydrogen charge 0.4238
set group cu charge 0.000

pair interaction

#sigma=32.0e-11m epsilon=108.0e-21j

pair_style hybrid lj/cut/coul/long 108 32 eam lj/cut 32

pair_coeff 1 1 lj/cut/coul/long 108 32 # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 108 32
pair_coeff 1 3 lj/cut 32
pair_coeff 2 2 lj/cut/coul/long 108 32
pair_coeff 2 3 lj/cut 32
pair_coeff 3 3 eam null null cu

bond_coeff 1 33.5315 3.3572
angle_coeff 1 2.181383 331.52

2

i've defined cu in input code in a a spherical region...it shows this error
"you must define pair style before pair coeff" ...do you think it's
concluded of defining atoms like above...
thanks

# Water
  read_data wat.data

Did you define pair coefficients in that file 'wat.data',
like "pair_coeff x y nnn mmm"?

pair_style hybrid lj/cut/coul/long 108 32 eam lj/cut 32

These coefficients have to appear somewhere after this ^^ line.

pair_coeff 1 1 lj/cut/coul/long 108 32 # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 108 32
pair_coeff 1 3 lj/cut 32
pair_coeff 2 2 lj/cut/coul/long 108 32
pair_coeff 2 3 lj/cut 32
pair_coeff 3 3 eam null null cu

Regards

M.