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哪位大佬能幫著看看這個 in文件有哪些問題 已有7人參與
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units metal # 單位為lammps 中的metel類型 boundary p p p # 邊界條件 atom_style atomic # 原子模式 #special_bonds fene region workpiece1 block 0 47.385 0 50 0 45 units box region workpiece2 block 47.385 47.91 0 50 0 45 units box region workpiece3 block 47.91 150 0 50 0 45 units box region workpiece union 3 workpiece1 workpiece2 workpiece3 units box region grain cone y 177 22.5 2.5 34.50067 40 60 units box region total union 4 workpiece1 workpiece2 workpiece3 grain units box #建鐵素體 create_box 4 total mass 1 55.84 #Fe原子 mass 2 12.011 # C 原子 mass 3 10.811 #B原子 mass 4 14.007 #N原子 lattice custom 2.86 a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 1.0 & basis 0.0 0.0 0.0 & basis 0.5 0.5 0.5 & basis 0.0 0.0 0.5 & basis 0.0 0.5 0.5 & basis 0.0 0.5 0.0 & basis 0.5 0.0 0.0 & basis 0.5 0.5 0.0 & basis 0.5 0.0 0.5 create_atoms 1 region workpiece1 basis 1 1 basis 2 1 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 2 basis 8 2 units box #建奧氏體 lattice custom 3.58 a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 1.0 & basis 0.0 0.0 0.0 & basis 0.5 0.5 0.5 & basis 0.0 0.0 0.5 & basis 0.0 0.5 0.5 & basis 0.0 0.5 0.0 & basis 0.5 0.0 0.0 & basis 0.5 0.5 0.0 & basis 0.5 0.0 0.5 create_atoms 1 region workpiece2 basis 1 1 basis 2 2 basis 3 2 basis 4 1 basis 5 2 basis 6 2 basis 7 1 basis 8 1 units box #建馬氏體 lattice custom 3.018 a1 0.943 0.0 0.0 & a2 0.0 0.943 0.0 & a3 0.0 0.0 1 & basis 0.0 0.0 0.0 & basis 0.5 0.5 0.5 & basis 0.0 0.0 0.5 & basis 0.0 0.5 0.5 & basis 0.0 0.5 0.0 & basis 0.5 0.0 0.0 & basis 0.5 0.5 0.0 & basis 0.5 0.0 0.5 create_atoms 1 region workpiece3 basis 1 1 basis 2 1 basis 3 2 basis 4 2 basis 5 2 basis 6 2 basis 7 2 basis 8 2 lattice diamond 3.615 #CBN砂輪 create_atoms 3 region grain basis 1 4 basis 2 4 basis 3 4 basis 4 4 basis 5 3 basis 6 3 basis 7 3 basis 8 3 units box group grain region grain pair_style hybrid eam/fs tersoff lj/cut 10.0 lcbop pair_coeff * * eam/fs Fe-C.eam.fs Fe C NULL NULL #Fe-C pair_coeff * * lcbop C.lcbop NULL C NULL NULL #C-C #pair_coeff 1 2 lj/cut 0.00759200 3.5 9.7625 #Fe-C pair_coeff * * tersoff BNC.tersoff NULL NULL B N #B-N #pair_coeff 1 1 lj/cut 0.105 3.85 10 #Fe-Fe pair_coeff 2 4 lj/cut 0.004068 3.367 #N-C pair_coeff 2 3 lj/cut 0.003311 3.411 #B-C pair_coeff 1 3 lj/cut 0.00284 3.4 #Fe-B pair_coeff 1 4 lj/cut 0.00759200 3.5 9.7625 #Fe-N neighbor 2 bin neigh_modify every 1 delay 5 check yes #bond_style harmonic #bond_coeff 1 80.0 2.0 region 1 block 5 150 5 50 2.5 42.5 units box region 2 block 10 150 10 50 5 40 units box group 1 region 1 group 2 region 2 group workpiece region workpiece group boundary subtract workpiece 1 group hengwen subtract 1 2 group newton subtract workpiece boundary hengwen group workpiece union newton hengwen #min_style sd # 能量最小化模式，sd #minimize 1.0e-20 1.0e-30 20000 20000 # 能量最小化參數，指數越大最小化程度越深 #write_restart restart.txt compute 3 all pe/atom # 計算每個原子的勢能 compute 4 all ke/atom # 計算每個原子的動能 compute temperature2 hengwen temp compute temperature3 newton temp/region 2 compute p all pressure thermo_temp # 計算應力，計算結果記為p variable pressx equal c_p[1] #定義變量pressx=c_p[1],c_p[1]的意思是p里第一個值 variable pressy equal c_p[2] #定義變量pressy=c_p[2],c_p[2]的意思是p里第二個值 compute m workpiece stress/atom # 計算工件應力，計算結果記為p compute n workpiece reduce sum c_m[1] c_m[2] c_m[3] variable px equal -(c_n[1])/(3*vol) variable py equal -(c_n[2])/(3*vol) compute k grain stress/atom # 計算磨粒應力，計算結果記為p compute g grain reduce sum c_k[1] c_k[2] c_k[3] variable pgx equal -(c_g[1])/(3*vol) variable pgy equal -(c_g[2])/(3*vol) velocity boundary set 0.0 0.0 0.0 velocity hengwen create 293.0 5812775 temp temperature2 units box velocity newton create 293.0 5812775 units box fix 3 all nve fix 4 boundary setforce 0.0 0.0 0.0 fix 5 hengwen temp/rescale 10 293.0 293.0 10.0 1.0 fix 6 grain setforce 0.0 0.0 0.0 compute force grain group/group newton fix 7 grain move linear -1.4 0 0.0 units box # tan=0.025Vw/Vs dump result all custom 100 dump.*.lammpstrj id type mass x y z xs ys zs c_3 c_4 c_5 #dump result workpiece cfg 100 *.cfg id type xs ys zs x y z thermo 100 thermo_style custom step c_temperature3 c_force[1] c_force[2] c_force[3] etotal press v_pressx v_pressy v_px v_py v_pgx v_pgy timestep 0.001 # 步長 0.001fs run 21429 # 運行 100 步 |
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