# Compression of a Ni single crystal echo both read_restart restart.relax #bounding box lattice fcc 3.615 #potentials pair_style eam/alloy/opt pair_coeff * * Cu_mishin1.eam.alloy Cu #initialization compute new all temp velocity free create 50.0 123789 temp new #fixes fix strain all deform 1 z erate -1e-4 units box fix 1 all npt 50.0 50.0 0.05 aniso 0.0 0.0 0.0 0.0 NULL NULL 0.05 drag 0.2 compute new_temp all temp/com fix_modify 1 temp new_temp thermo 100 thermo_modify temp new reset_timestep 0 compute 1 all ackland/atom compute 2 all ke/atom compute 3 all pe/atom pair compute 4 all stress/atom ke pair timestep 0.001 fix 4 all ave/spatial 15000 1 15000 z center 75 c_4[1] c_4[2] c_4[3] c_4[4] c_4[5] c_4[6] units lattice file stress.txt dump 2 all cfg 15000 dump_*.txt id type xs ys zs c_1 c_2 c_3 id restart 30000 restart #relaxation run 1500000