level 2
LmiBx💤
楼主
请教一下，我是新手，在做cuzr非晶拉伸，每次都没有出现剪切带，不知道是哪里出错了。下面是我的in文件，请各位大神帮帮忙，救救孩子吧
# LAMMPS Cu-Zr
units metal
boundary p p p
atom_style atomic
neighbor2.0 bin
neigh_modifyevery 1
lattice fcc 3.64
region box1 block 0 80 0 40 0 4 units lattice create_box 2 box1
create_atoms 1 region box1 units box
set region box1 type/fraction 2 0.4 12393 group 1 region box1
pair_style eam/fs
pair_coeff * * CuZr_mm.eam.fs Cu Zr velocity all create 300.0 415447 rot yes dist gaussian
timestep 0.004
thermo_style custom step temp pe ke etotal vol press enthalpy lx ly
lz
thermo 10000
minimize 1.0e-25 1.0e-25 10000 10000 reset_timestep 0
fix 1 all npt temp 300 300 0.4 iso 0.0 0.0 10 drag 0.5
dump 1 all custom 20000 dump1.lammpstrj id type x y z
run 100000
unfix 1
undump 1
reset_timestep 0
write_restart restart.001
fix 21 1 npt temp 300 2000 4.0 iso 0.0 0.0 1 drag 0.5
dump 2 all custom 100000 dump2.lammpstrj id type x y z
run 500000
unfix 21
undump 2
reset_timestep 0
write_restart restart.002
fix 31 1 npt temp 2000 2000 4.0 iso 0.0 0.0 1 drag 0.5
dump 3 all custom 100000 dump3.lammpstrj id type x y z
run 100000
unfix 31
undump 3
reset_timestep 0
write_restart restart.003
fix 41 1 npt temp 2000 1 4.0 iso 0.0 0.0 1 drag 0.5
dump 4 all custom 100000 dump4.lammpstrj id type x y z
restart 100000 restart.*.cooling
run 1700000
unfix 41
undump 4
reset_timestep 0
fix 5 all npt temp 1 1 4.0 iso 0.0 0.0 10 drag 0.5
dump 5 all custom 20000 dump5.lammpstrj id type x y z
run 100000
unfix 5
undump 5
reset_timestep 0
write_restart restart.005
compute 11 all temp
compute 12 all pe/atom
compute 13 all ke/atom
compute stress all stress/atom NULL
compute stress1 all reduce sum c_stress[1]
variable strecx equal c_stress1/(ly*lz*lx*10000)
computestress2 all reduce sum c_stress[2]
variable strecy equal c_stress2/(ly*lz*lx*10000)
thermo_style custom step c_11 pe ke vol v_strecx v_strecy lx ly lz
fix 15 all nvt temp 300 300 0.1 drag 0.5
fix 16 all deform 1000 x scale 1.6 units box
dump 14 all custom 1000 lashen.lammpstrj id type x y z c_12
restart 30000 restart.*.ls
run 3000000
2019年04月08日 01点04分
1
# LAMMPS Cu-Zr
units metal
boundary p p p
atom_style atomic
neighbor2.0 bin
neigh_modifyevery 1
lattice fcc 3.64
region box1 block 0 80 0 40 0 4 units lattice create_box 2 box1
create_atoms 1 region box1 units box
set region box1 type/fraction 2 0.4 12393 group 1 region box1
pair_style eam/fs
pair_coeff * * CuZr_mm.eam.fs Cu Zr velocity all create 300.0 415447 rot yes dist gaussian
timestep 0.004
thermo_style custom step temp pe ke etotal vol press enthalpy lx ly
lz
thermo 10000
minimize 1.0e-25 1.0e-25 10000 10000 reset_timestep 0
fix 1 all npt temp 300 300 0.4 iso 0.0 0.0 10 drag 0.5
dump 1 all custom 20000 dump1.lammpstrj id type x y z
run 100000
unfix 1
undump 1
reset_timestep 0
write_restart restart.001
fix 21 1 npt temp 300 2000 4.0 iso 0.0 0.0 1 drag 0.5
dump 2 all custom 100000 dump2.lammpstrj id type x y z
run 500000
unfix 21
undump 2
reset_timestep 0
write_restart restart.002
fix 31 1 npt temp 2000 2000 4.0 iso 0.0 0.0 1 drag 0.5
dump 3 all custom 100000 dump3.lammpstrj id type x y z
run 100000
unfix 31
undump 3
reset_timestep 0
write_restart restart.003
fix 41 1 npt temp 2000 1 4.0 iso 0.0 0.0 1 drag 0.5
dump 4 all custom 100000 dump4.lammpstrj id type x y z
restart 100000 restart.*.cooling
run 1700000
unfix 41
undump 4
reset_timestep 0
fix 5 all npt temp 1 1 4.0 iso 0.0 0.0 10 drag 0.5
dump 5 all custom 20000 dump5.lammpstrj id type x y z
run 100000
unfix 5
undump 5
reset_timestep 0
write_restart restart.005
compute 11 all temp
compute 12 all pe/atom
compute 13 all ke/atom
compute stress all stress/atom NULL
compute stress1 all reduce sum c_stress[1]
variable strecx equal c_stress1/(ly*lz*lx*10000)
computestress2 all reduce sum c_stress[2]
variable strecy equal c_stress2/(ly*lz*lx*10000)
thermo_style custom step c_11 pe ke vol v_strecx v_strecy lx ly lz
fix 15 all nvt temp 300 300 0.1 drag 0.5
fix 16 all deform 1000 x scale 1.6 units box
dump 14 all custom 1000 lashen.lammpstrj id type x y z c_12
restart 30000 restart.*.ls
run 3000000
