.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
it’s going to be used in cooling system
it shows this error" Could not find fix group ID (…/modify.cpp:633)"
does anybody help me?
thanks
best wishes
modified
units real
#echo screen
newton on
log log.water cu
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-5
Atom Definition
Water
group hydrogen type 1
group Water type 1 2
group cu type 3
group oxygen type 2
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. 615" #Cu lattice constant
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
pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157 # 7.5
pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 #H-H epsilon sigm # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753 #O-H epsilon sigma
pair_coeff 1 3 lj/cut 0.6589 0.2117 #H-Cu epsilon sigma
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157 #O-O epsilon sigma #0 0
pair_coeff 2 3 lj/cut 1.198 1.587 #O-Cu epsilon sigma
pair_coeff 3 3 eam cu.eam #Cu-Cu
for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev
bond_coeff 1 450 0.9572
angle_coeff 1 55 104.52
setting
fix 1 Water nvt temp 300.0 300.0 0.01
---------- compute ---------------------
compute 1 all temp
#compute Tliq water temp
#compute Tpar water temp
#compute heat/flux
#compute temp/profile or compute 1 all temp
compute peatom all pe/atom
compute keatom all ke/atom
dump 1 all custom 10000 dump.equilibrium.* xs ys zs vx vy vz
---------- output---------------------
thermo 100
thermo_style custom step etotal enthalpy pe press ke
#fix
fix 0 center wall/reflect ylo EDGE zhi EDGE molecules
ERROR: Could not find fix group ID (…/modify.cpp:633)
input code
group hydrogen type 1
group Water type 1 2
group cu type 3
group oxygen type 2
lattice fcc " 3. 615" #Cu lattice constant
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu
pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut 3.157 # 7.5
pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 sigm # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753
pair_coeff 1 3 lj/cut 0.6589 0.2117
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157
pair_coeff 2 3 lj/cut 1.198 1.587
pair_coeff 3 3 eam cu.eam
for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev
bond_coeff 1 450 0.9572 #O-H
angle_coeff 1 55 104.52 #H-O-H
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
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 etotal enthalpy pe press ke
#thermo_modify flush yes
#fix
fix 0 center wall/reflect ylo EDGE zhi EDGE
#fix 1 low langevin 373.15 473.15 100 48279
#fix 2 side langevin 373.15 473.15 100 48279
#fix 3 all nve
#fix 5 center shake 0.0001 20 0 b 1 a 1
#fix fasten_low low setforce 0 0 0
#fix fasten_side side setforce 0 0 0
compute water_temp center temp #calculate water temperature
thermo_modify temp water_temp #export water temperature
timestep 2.0
velocity water create 373.0 4928459 rot yes dist gaussian #34239 #set the water initial temperature
run 6000