# dimension 3 boundary p s p units metal atom_style atomic lattice fcc 3.52 orient x 1 0 0 orient y 0 0 1 orient z 0 -1 0 # create geometry region box block 0 24 0 30 0 24 create_box 3 box # EAM potentials pair_style eam pair_coeff * * ../potentials/niu3.eam # atom regions region hi_slab block INF INF 28 30 INF INF create_atoms 1 region hi_slab region sphr sphere 12 6 12 6 region foo block INF INF 6 INF INF INF region asperity intersect 2 sphr foo region imob block INF INF INF 0.33 INF INF create_atoms 2 region imob region base block INF INF 0.34 5.67 INF INF region low_slab_asp union 2 asperity base create_atoms 3 region low_slab_asp # define groups group system region low_slab_asp group rigid_plane region hi_slab group boundary region imob # initial velocities temperature T_system system full velocity system create 1350.0 4928549 dist gaussian # fixes fix ENERG all nve fix T1350 system temp/rescale 1 1350 1350 0.01 1.0 fix SETFR boundary setforce 0.0 0.0 0.0 fix RIGPL rigid_plane rigid single neigh_modify exclude group rigid_plane rigid_plane # Output format thermo 2500 thermo_modify temp T_system dump 1 all atom 2500 dump.anneal.psp.gz restart 125000 restart.anneal run_style verlet timestep 0.002 displace_atoms rigid_plane move 0 -46.0 0 units box #run 0 run 125000 unfix T1350 fix T1000 system temp/rescale 1 1000 1000 0.01 1.0 run 125000 unfix T1000 fix T700 system temp/rescale 1 700 700 0.01 1.0 run 125000 unfix T700 fix T300 system temp/rescale 1 300 300 0.01 1.0 run 125000