Dear Lammps users,
I want to simulate an electroosmotic flow with Nacl solutions between two parallel walls .when I calculate the velocity profile ,I find that the sodium and the chlorine have significant fluctuations in velocity profile while the water molecular not ,can anybody help me ? what wrong with my input script file ?
jiaoyixiong
Thanks very much ,and here is my input script file :
Initialization
units real
dimension 3
boundary p p f
atom_style full
pair_style lj/cut/coul/long 10
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
kspace_style pppm 1e-4
kspace_modify slab 3.0
Atom definition
read_data data_Solution.txt
group flow type 1 2
group na type 3
group cl type 4
group boundary type 5
group eof union flow na cl
group lower id <> 6594 7745
group upper id <> 7746 8897
Settings
neighbor 2 bin
neigh_modify every 1 delay 0 check yes page 1000000 one 20000
velocity eof create 300 57287
pair_coeff 1 1 0.1553 3.166 10.0
pair_coeff 2 2 0 0 10.0
pair_coeff 3 3 0.0148 2.58 10.0
pair_coeff 4 4 0.106 4.45 10.0
pair_coeff 5 5 0.584 3.39 10.0
bond_coeff 1 600 1.0
bond_coeff 2 1200 1.0
angle_coeff 1 60 109.47
fix 1 all nve
fix 2 eof temp/rescale 10 300.0 300.0 1 1.0
fix 3 flow rigid molecule
fix 4 eof efield 0.055 0.0 0.0
fix 5 boundary temp/rescale 2 300 300 2 1.0
fix 6 boundary spring/self 2400
fix 7 boundary recenter NULL NULL INIT units box
compute 1 eof temp/partial 0 1 1
compute 2 boundary temp
timestep 1
thermo 1000
thermo_style custom step temp press pe etotal vol tpcpu spcpu
thermo_modify flush yes
thermo_modify temp 1
min_style cg
minimize 1.0e-4 1.0e-6 100 1000
restart 200000 nacl.restart
fix jiao1 na ave/spatial 2 10000 100000 z center 0.2 z vx density/mass units box ave one file na_distribution210.txt
fix jiao2 cl ave/spatial 2 10000 100000 z center 0.2 z vx density/mass units box file cl_distribution210.txt
fix jiao3 flow ave/spatial 2 10000 100000 z center 0.2 z vx density/mass units box file flow_distribution210.txt
dump 1 all atom 10000 vmd.lammpstrj
Run
run 30000000