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lattice         fcc 4.05

region         spher1      sphere 0 0 0 10
region      spher2      sphere 20.5 0 0 10
region      spher3      sphere 40.7 0 0 10
region      spher       union 3 spher1 spher2 spher3
create_box        3 spher
create_atoms 1 region spher1
create_atoms 2 region spher2
create_atoms 3 region spher3

thermo_modify lost ignore

pair_style eam/alloy
pair_coeff * * Farkas_Nb-Ti-Al_1996.eam.alloy Nb Ti A


timestep 0.0001
thermo 100

# ---------- Define Interatomic Potential -----------
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes

min_style cg
minimize 1.0e-6 1.0e-8 1000 1000


run 100


velocity   all create 300 49284 dist gaussian loop local

min_style sd
minimize 1.0e-12 1.0e-12 10000 100000

fix 1 all nve
fix 2 all langevin  300 300 $(100.0*dt) 699483

dump 2 all custom 2000 simu1dump_* id type x y z c_coord
run 100000
unfix 1
unfix 2
undump 2

thermo_modify lost ignore

fix 3 all npt temp 300 3000 $(100.0*dt) y 50 50 1 z 50 50 1 drag 0.2
dump  3  all custom 2000 simu1dump_* id type x y z c_coord
run 20000
unfix 3
undump 3

thermo_modify lost ignore

fix 31 all npt temp 3000 3000  $(100.0*dt) y 50 50 1 z 50 50 1 drag 0.2
dump 31 all custom 1000 simu1dump_*  id type x y z c_coord
run 20000
unfix 31
undump 31

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4Â¥: Originally posted by kingtom22 at 2020-08-16 04:12:29
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