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Han19910102银虫 (初入文坛)
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[求助]
stress------strain 曲线
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做stress------strain 曲线 compute s all stress/atom这一步出错，求大神们给改一下 units metal boundary p s p atom_style atomic lattice fcc 3.61 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 region box block 0 10 0 10 0 5 create_box 3 box create_atoms 1 box pair_style eam pair_coeff * * Cu_u3.eam neighbor 0.3 bin neigh_modify every 5 delay 0 check yes region lower block INF INF INF 0.9 INF INF region upper block INF INF INF INF 8.9 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 velocity lower set 0.0 0.0 0.0 compute new3d mobile temp compute new2d mobile temp/partial 1 0 1 compute cna all cna/atom 3.0 compute s all stress/atom compute stressx all reduce sum c_stress compute stressy all reduce sum c_stress compute stressz all reduce sum c_stress # equilibrate velocity mobile create 300.0 85277 temp new3d fix 1 all nve fix 2 upper setforce 0.0 0.0 0.0 fix 4 lower 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 50 thermo_modify temp new3d timestep 0.001 run 100 variable tmp equal "ly" variable L0 equal ${tmp} variable strain equal "(ly-v_L0)/ly" # shear velocity upper set 0 0.1 0 velocity mobile ramp vy 0 0.1 y 0.9 8.9 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d variable p1 equal "v_strain" variable p2 equal –{pzz/(3.165^3/2)}/10000 variable p3 equal –{pzz/(3.165^3/2)}/10000 variable p4 equal –{pzz/(3.165^3/2)}/10000 variable pm equal "" –{(pxx+pyy+pzz0/(3.165^3/2)}/10000 variable st equal "step" fix def1 all print 100 "${st} ${p1} ${pm} ${p2} ${p3} ${p4}" file tensile_d.txt screen no dump 1 all cfg 100 tensile_*.cfg mass type xs ys zs c_cna c_stress c_stress c_stress thermo 100 thermo_modify temp new2d reset_timestep 0 run 100000 |
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