Hello dear
i want to simulate water and nano fluid cu in a fcc lattice…water is base fluid and cu is a region (sphere or box)in the center of lattice (between water)
molecules are in the range of 1000 to 1500 and cu atoms are about 400 to 500.
when i run program it shows this error “Invalid keyword in thermo_style custom command (…/thermo.cpp:885)” can anybody help me in this error?
thanks
regard
modified
units real
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-5
Atom Definition
Water
read_data water.data
2 = max bonds/atom
1 = max angles/atom
orthogonal box = (-12.498 -12.397 -12.304) to (12.43 12.45 12.371)
1 by 1 by 1 MPI processor grid
1122 atoms
748 bonds
374 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
group hydrogen type 1
748 atoms in group hydrogen
group Water type 1 2
1122 atoms in group Water
group cu type 3
0 atoms in group cu
group oxygen type 2
374 atoms in group oxygen
Cu
lattice fcc " 3. 610" #3.615 ?
Lattice spacing in x,y,z = 3 3 3
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu
Created 201 atoms
#mass of cu 63.546
set group oxygen charge -1.040
374 settings made for charge
set group hydrogen charge .520
748 settings made for charge
set group cu charge 0.000
0 settings made for charge
pair interaction
#sigma=3.157 epsilon=0.1521
#neighbor 2 .0 bin # 0.3 bin
pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157
pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753
pair_coeff 1 3 lj/cut 3.157 0.1521
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157 #0 0
pair_coeff 2 3 lj/cut 3.157 0.1521
pair_coeff 3 3 eam cu.eam
for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev
bond_coeff 1 33.5315 3.3572
angle_coeff 1 2.181383 331.52
setting
fix 1 Water nvt temp 300.0 300.0 0.01
---------- compute ---------------------
compute 1 all temp
compute peatom all pe/atom
compute keatom all ke/atom
---------- Relaxation ---------------------
#min_style fire
#min_modify dmax 0.01 line forcezero
#minimize 1.0e-15 1.0e-15 1000000 10000000
#neigh_modify delay 0 every 10 check yes
#reset_timestep 0
#delete_atoms overlap 0.3 all all
dump 1 all custom 10000 dump.equilibrium.* xs ys zs vx vy vz
#dump 1all xyz 1000final.xyz
---------- output---------------------
thermo 100
thermo_style custom step (temp) c_Tliq c_Tpar etotal enthalpy pe press vol
ERROR: Invalid keyword in thermo_style custom command (…/thermo.cpp:885)