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LAMMPS讲解42-铝粉锻造LAMMPS模拟
# ----------------- Init Section -----------------
dimension 3 boundary f f f units metal neighbor 3.0 bin neigh_modify every 1 delay 0 check yes atom_style atomic pair_style eam
# ----------------- Atom Definition Section -----------------
lattice fcc 3.9860 region box block -111.608 111.608 -111.608 111.608 -111.608 111.608 units box create_box 1 box create_atoms 1 box
# ----------------- Settings Section -----------------
pair_coeff 1 1 Al_jnp.eam
# ----------------- group define -----------------
region s1 sphere -55.804 -55.804 55.804 49.825 units box region s2 sphere 55.804 -55.804 55.804 49.825 units box region s3 sphere 55.804 55.804 55.804 49.825 units box region s4 sphere -55.804 55.804 55.804 49.825 units box region s5 sphere -55.804 -55.804 -55.804 49.825 units box region s6 sphere 55.804 -55.804 -55.804 49.825 units box region s7 sphere 55.804 55.804 -55.804 49.825 units box region s8 sphere -55.804 55.804 -55.804 49.825 units box region s union 8 s1 s2 s3 s4 s5 s6 s7 s8 group s region s group del subtract all s delete_atoms group del write_data 1.data
# ----------------- Run Section -----------------
timestep 0.002 thermo 1000 thermo_style custom step temp thermo_modify flush yes
velocity all create 580 372748 rot yes dist gaussian loop local dump mydump all custom 10000 dump.lammpstrj id type x y z
fix fxnvt all nvt temp 580.0 580.0 0.1
fix xwall all wall/lj93 xlo EDGE 0.001 3.405 4.0 xhi EDGE 0.001 3.405 4.0 fix ywall all wall/lj93 ylo EDGE 0.001 3.405 4.0 yhi EDGE 0.001 3.405 4.0 fix zwall all wall/lj93 zlo EDGE 0.001 3.405 4.0 zhi EDGE 0.001 3.405 4.0
run 10000
unfix xwall unfix ywall unfix zwall
variable v equal 0.005 variable p_xlo equal xlo+${v}*elapsed*0.002 variable p_xhi equal xhi-${v}*elapsed*0.002 variable p_ylo equal ylo+${v}*elapsed*0.002 variable p_yhi equal yhi-${v}*elapsed*0.002 variable p_zlo equal zlo+${v}*elapsed*0.002 variable p_zhi equal zhi-${v}*elapsed*0.002
fix xwall all wall/lj93 xlo v_p_xlo 0.001 3.405 4.0 xhi v_p_xhi 0.001 3.405 4.0 units box fix ywall all wall/lj93 ylo v_p_ylo 0.001 3.405 4.0 yhi v_p_yhi 0.001 3.405 4.0 units box fix zwall all wall/lj93 zlo v_p_zlo 0.001 3.405 4.0 zhi v_p_zhi 0.001 3.405 4.0 units box
run 5000000
write_restart 1.restart
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