#=========================== # Author: Pf WANG from BUAA #=========================== #================ # restart #================ #read_restart "restart_detail.eq" #================= # Initialization #================= units metal boundary p p p atom_style full pair_style sw #kspace_style ewald 1.0e-4 #kspace_modify gewald 0.27 #================ # data #================ read_data "WaterCarbonSystem.data" #================ # forcefield #================ pair_coeff * * system.sw mW C #================ # group #================ group water type 1 group wall type 2 #============================== # compute variables #============================== #-----temp compute temp water temp #========================== # fix setting #========================== #fix the walls fix bottomf wall setforce 0.0 0.0 0.0 #=================================== # dump trj and density data #=================================== dump 1 all custom 100 ice.dump id x y z type mol # ----------------- Run Section ----------------- neighbor 2.0 bin neigh_modify delay 1 #======================== # thermo #======================== compute ke_water water ke compute ke_carbon wall ke compute ke_water_atom water ke/atom compute pe_water_atom water pe/atom compute pe_carbon_atom wall pe/atom compute pe_water water reduce sum c_pe_water_atom compute pe_carbon wall reduce sum c_pe_carbon_atom thermo_style custom step c_temp ke c_ke_water c_pe_water c_ke_carbon c_pe_carbon thermo_modify flush yes thermo 100 #================== # timestep #================== timestep 0.005 #0.002ps=2fs,here we use 5fs #============================ # running process #============================ #--------droplet velocity create velocity water create 100 2345 mom yes run 0 velocity water scale 100 #---------nvt process ##------------increasing temp to 300 fix nvtDrop water nvt temp 100 300 0.1 run 5000 unfix nvtDrop ##------------relaxation fix nvtDrop water nvt temp 300 300 0.1 ###------ave droplet fix DenEquil water ave/droplet 10 500 10000 z 0 4 x 0 4 density/mass density/number file Den-WaterEquil1d4_8.data units box run 15000 run 590 write_restart restart.eq unfix nvtDrop