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
should i use fix command (which command nvt or npt or nve?)
it shows this
setting up minimization …
memory usage per processor =95.539 mbytes
step temp e-pair e-mol toteng press
0 0 -4224.3067 154872.93 150648.63 175932.56
What’s the problem?i’ve not specificed tempereture.
pressure is too much.does it have problem?how should i modify it?
thanks
regard
atom_style full
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-5
#kspace_modify force/disp/real …
#kspace_mdofiy force/disp/kspace …
Atom Definition
Water
read_data water.data
group hydrogen type 1
group Water type 1 2
group cu type 3
group oxygen type 2
Cu
lattice fcc " 3. 610" #3.615 ?
region Cu sphere 0 0 0 7 units box
create_atoms 3 region Cu
#mass of cu 63.546
set group oxygen charge -1.040
set group hydrogen charge .520
set group cu charge 0.000
#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
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 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
---------- Relaxation ---------------------
min_style fire
min_modify dmax 0.01 line forcezero
minimize 1.0e-15 1.0e-15 1000000 10000000
#reset_timestep 0
#neigh_modify delay 0 every 10 check yes
#reset_timestep 0
#delete_atoms overlap 0.3 all all
dump 1all xyz 1000final.xyz
---------- output---------------------
thermo 100
thermo_style custom step (temp) c_Tliq c_Tpar etotal enthalpy pe press vol
thermo_modify flush yes
#fix spce_model water shake 0.0001 20 0 b 1 a 1
fix 3 water addforce 0.0 0.0 1.0
timestep 2.0 #0.0000025
velocity water create 300.0 34239 rot yes dist gaussian
run 60000