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[求助]
运行提示compute命令错误
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请大侠指点迷津 代码如下： # bulk Silicon lattice units metal boundary p p p atom_style atomic variable x index 5.4305 5.4306 5.4307 5.4308 5.4309 5.4310 lattice diamond $x #lattice fcc 3.615 #lattice bcc 3.28 #lattice sc 2.60 region box block 0 3 0 3 0 3 create_box 1 box create_atoms 1 box pair_style sw pair_coeff * * Si.sw Si mass 1 28 neighbor 1.0 bin neigh_modify every 1 delay 5 check yes variable P equal pe/216 variable r equal 216/($x*3)^3 timestep 0.005 thermo 10 min_style sd minimize 1.0e-12 1.0e-12 1000 1000 compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 dump 1 all custom 1 dump.atom id xs ys zs c_3 c_4 c_5 print "(lattice parameter, rho, energy per atom): $x $r $P" clear next x jump in.silicon |
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