# set potential function and parameters units metal dimension 3 boundary p p p atom_style atomic region simbox block -45 69 -45 69 -29 199 units box region substratediamond block -29 49 -29 49 7 15 side in units box lattice fcc 3.567 region ironball block -3 25 -3 25 77 99 side in units box #lattice bcc 2.856 lattice fcc 3.571 create_box 2 simbox create_atoms 1 region substratediamond create_atoms 2 region ironball region box block -43 67 -43 67 13 65 side in units box group slab region substratediamond group water region ironball mass 1 12 mass 2 15 group slab type 1 group water type 2 pair_style hybrid eam lj/cut 3.5 pair_coeff 1 1 none pair_coeff 2*2 2*2 eam Al_jnp.eam pair_coeff 1 2 lj/cut 0.02495 .07 thermo 1 thermo_style custom step lx ly lz press pxx pyy pzz pe temp thermo_modify norm no fix 3 slab setforce 0.0 0.0 0.0 #minimize 1.0e-19 1.0e-19 10000 10000 timestep 0.0003 velocity water create 1500 12345 mom yes rot no fix freaze_slab slab move linear 0.0 0.0 0.0 #fix zwall water wall/reflect zlo 17 zhi 19 fix 1 water nvt temp 1500 1500 0.1 #fix 7 all npt temp 1900 1900 1 iso 0 0 1 drag 1 #fix 1 water npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 velocity water set 0.0 0.0 -1500 sum yes units box dump movie all atom 100 movie.equilibration.lammpstrj1 run 100000