Hi, I’m doing a simulation of the flow of water.I want my water molecules to flow from one region to another.Here is my script.
variable T1 index 300
variable T2 index 150
dimension 3
boundary s s f
units metal
atom_style atomic
read_data Water_wall.data
group WALL type 1
group H2O type 2
pair_style hybrid lj/cut 2.5 sw
pair_coeff 1 1 none
pair_coeff 1 2 lj/cut 0.0067 3.166
pair_coeff * * sw mW.sw NULL Si
variable Z equal (zhi-zlo)/2+zlo
region L block EDGE EDGE EDGE EDGE EDGE {Z}
region R block EDGE EDGE EDGE EDGE {Z} EDGE
neighbor 0.5 bin
neigh_modify every 1 delay 0 check no
velocity H2O create ${T1} 940528 rot yes dist gaussian
velocity WALL set 0.0 0.0 0.0
fix FORCE WALL aveforce 0.0 0.0 0.0
fix wallX all wall/reflect xlo EDGE xhi EDGE
fix wallY all wall/reflect ylo EDGE yhi EDGE
fix wallZ all wall/reflect zlo EDGE zhi EDGE
group left dynamic H2O region L every 10
group right dynamic H2O region R every 10
fix MC left gcmc 10 10 10 2 940528 {T1} -0.7 0.5 region L fix NVTL left nvt temp {T1} {T1} 0.1 fix NVTR right nvt temp {T2} ${T2} 0.1
compute 2 all temp
compute_modify thermo_temp dynamic/dof yes
timestep 0.001
thermo_style custom time step pe etotal enthalpy density press temp
thermo 100
dump DUMP all custom 100 Water_wall2000.xyz id type xs ys zs
run 1000000
well,I have two problems that I cannot understand and solve.1. I set the command why can’t my water molecules flow?
- Under the command of GCMC, my temperature cannot be maintained at my preset temperature of 300K, and it rises to 3000K or even 7000K at some time in the middle. I don’t know why this happens?
please help me.thanks.