49 lines
979 B
Plaintext
49 lines
979 B
Plaintext
units metal
|
|
atom_style atomic
|
|
atom_modify map array
|
|
|
|
processors 1 1 1
|
|
|
|
# Box and atom positions:
|
|
boundary p p p
|
|
read_data input.dat
|
|
|
|
# Atomic mass:
|
|
mass 1 58.69
|
|
mass 2 26.98154
|
|
|
|
# Potential, Al fcc crystal
|
|
pair_style eam/alloy
|
|
pair_coeff * * ../Mishin-Ni-Al-2009.eam.alloy Ni Al
|
|
|
|
|
|
thermo 100
|
|
thermo_style custom step temp pxx pyy pzz lx ly lz
|
|
compute cna all cna/atom 2.8
|
|
|
|
velocity all create 2400.0 4928459 rot yes dist gaussian
|
|
|
|
fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no
|
|
|
|
dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
|
|
|
|
timestep 0.002
|
|
|
|
variable l equal lz
|
|
variable p equal pzz
|
|
variable t equal temp
|
|
|
|
fix avg all ave/time 1 1000 1000 v_t v_l v_p file avg.txt
|
|
|
|
#restart 1000 restart.*.test
|
|
|
|
velocity all create 2400 4928459 rot yes dist gaussian
|
|
|
|
run 10000
|
|
|
|
unfix 1
|
|
|
|
fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 -6000.0 0.1 couple none cauchystat 0.001 yes
|
|
|
|
run 100000
|