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[求助]
剪切应力应变曲线怎么输出
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根据lammps自带的in.shear剪切模拟，进行模拟后，怎么输出应力应变曲线啊，或者说剪切应力应变曲线在in文件中写的啊，求各位知道，谢谢！ # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 create_atoms 1 box pair_style eam pair_coeff * * Ni_u3.eam neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 0.9 INF INF region upper block INF INF 6.1 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set group lower type 2 set group upper type 3 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d #dump 1 all atom 100 dump.shear #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 2 pad 4 #dump 3 all movie 100 movie.mpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 3 pad 4 thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 |
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