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扭转in文件时间：2025-05-06 dimension 3 boundary m m m units metal atom_style atomic neighbor 3.0 bin neigh_modify every 1 delay 0 check yes pair_style eam region box block -1 120.295 -1 37.15 -1 37.15 units box create_box 1 box lattice fcc 3.6150 region Cu block 0 119.295 0 36.15 0 36.15 units box create_atoms 1 region Cu pair_coeff * * Cu_u3.eam region left block INF 0.1 INF INF INF INF units box group left region left region right block 119.1 INF INF INF INF INF units box group right region right group cu subtract all left right timestep 0.002 thermo 10000 compute cc all chunk/atom bin/1d x lower 10 units box compute myChunk all torque/chunk cc variable tx equal c_myChunk[1][1] variable ty equal c_myChunk[2][1] variable tz equal c_myChunk[3][1] fix 1 all ave/time 1 10000 10000 v_tx v_ty v_tz thermo_style custom step temp f_1[1] f_1[2] f_1[3] thermo_modify flush yes velocity cu create 300 5645354 loop local dist gaussian rot yes dump mydump1 all atom 10000 atom1.lammpstrj fix fxnvt cu nvt temp 300.0 300.0 0.2 fix 2 right move rotate 119.295 17.17125 17.17125 1 0 0 10000 units box run 1000000 感谢鲍路瑶老师的分享，内容来自于鲍老师分享出来的资料 如有需要添加微信：lmp_zhushou 进入微信群，帮助他人，共建社区 获取完整版lammps讲义可以加微信lmp_zhushou或加入QQ群994359511 |