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纳米压痕相关的lammps程序（新手上路） 已有2人参与
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我刚刚学lammps没多久，自己刚刚弄好了一个程序，怎么改都错了好多，特请教大神帮忙提点错误…… units metal dimension 3 boundary p p m atom_style atomic neighbor 2.0 bin neigh_modify delay 3 lattice fcc 3.615 #define groups region box1 block 0 20 0 20 0 10 units box region box2 block 0 20 0 20 10 20 units box region box3 block 0 20 0 20 25 31 units box create_box 1 box1 create_box 1 box2 create_box 1 box3 create_atoms 1 region box1 create_atoms 1 region box2 create_atoms 1 region box3 group 11 region box1 group 22 region box2 group 33 region box3 #Potential Setting pair_style eam pair_coeff * * Cu_u3.eam Cu mass 1 63.55 #indention fix 1 11 setforce 0.0 0.0 0.0 variable z equal vdisplace(28,-0.1) fix 2 33 indent 100 sphere 10 10 v_z 3.0 compute cna all cna/atom 4.363 compute str all stress/atom fix 3 all nvt temp 0 0 0.1 variable Temp equal temp variable EnerPot equal 20 thermo ${ThermoDump} thermo_style custom step temp pe dump 5 all cfg 100 dump.*.cfg mass type xs ys zs id c_cna c_str[2] fix 6 all print 500 "${Step} ${Temp} ${EnerPot} ${pe}" file Cu.dat title "Temp pe" screen no minimize 1e-10 1e-12 2000 2000 timestep 0.001 run 1000000  |
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