# This script builds a cylinder solid using the gamma phase structure units metal boundary p p p atom_style atomic lattice custom 1.0 a1 4.53 0 0 a2 0 4.82 0 a3 0 0 7.11 & basis 0.0000000 0.0670000 0.1670000 & basis 0.5000000 0.0670000 0.6670000 & basis 0.5000000 0.5670000 0.8330000 & basis 0.0000000 0.5670000 0.3330000 & basis 0.0000000 0.9330000 0.8330000 & basis 0.5000000 0.9330000 0.3330000 & basis 0.5000000 0.4330000 0.1670000 & basis 0.0000000 0.4330000 0.6670000 region box1 block 0 6 0 6 0 4 create_box 1 box1 create_atoms 1 box #associate atoms to the positions of the region void pair_style meam pair_coeff * * library.meam Ga Ga.meam Ga neighbor 0.7 bin neigh_modify every 1 delay 10 check yes run_style verlet #dump 1 all atom 10000 dump.meam velocity all create 400.0 4928459 mom yes rot yes dist gaussian fix 1 all npt temp 400.0 400.0 0.070 iso 0 0 1 drag 0 thermo 10 timestep 0.0015 run 1000 unfix 1 fix 1 all nph iso 0.0 0.0 1.0 fix 2 all heat 50 -0.0025 variable H equal enthalpy/atoms thermo_style custom step temp ke epair emol etotal press vol enthalpy v_H run 1000 unfix 2 unfix 1