PC
互联网
我直接把代码给大家units metal#单位?dimension 3boundary p p patom_style atomic#neighbor 2.0 bin#neigh_modify one 5lattice hcp 2.5
# Tersoff Potentialspair_style tersoffpair_coeff * * BNC.tersoff B Nmass 1 10mass 2 14######################################write_data data.BN# EQUILIBRATIONreset_timestep 0timestep 0.001
velocity all create 300 12345 mom yes rot nofix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Use cfg for Ovito#dump 1 all custom 10 dump.comp.* id type xs ys zs c_csym c_eng c_strs[1]& c_strs[2] c_strs[3]#dump_modify 1 element B N# Set thermo outputthermo 1000thermo_style custom step lx ly lz press pxx pyy pzz pe temp
# Run for at least 10 picosecond (assuming 1 fs timestep)run 20000unfix 1# Store final cell length for strain calculationsvariable tmp equal 'lx'variable L0 equal ${tmp}print 'Initial Length, L0: ${L0}'####################################### SIMULATION DONEprint 'All done'
网络虽好,但要注意劳逸结合哦!
如果是青少年,小编在这里提示大家千万不能沉迷网络!