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[求助]
简单Ni单晶的拉伸，老是出现原子丢失，可有人答疑解惑？
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# in.ni units metal boundary p p p atom_style atomic dimension 3 lattice fcc 3.52 orient y 0 1 1 orient z 0 -1 1 region box block 0 24 0 13 0 2 create_box 1 box create_atoms 1 box region left block INF 0 INF INF INF INF region right block 23 INF INF INF INF INF group left region left group right region right group boundary union left right group mobile subtract all boundary region void cylinder z 42.24 32.4815 7.465 INF INF units box delete_atoms region void pair_style meam pair_coeff * * library.meam Ni ni.meam Ni neighbor 2 bin neigh_modify every 5 check yes timestep 0.001 velocity all create 300 345678 fix 1 all npt temp 300 300 0.1 y 0 0 5 z 0 0 5 thermo_style custom step temp etotal pe ke press pxx pyy pzz thermo 1000 run 10000 fix 1 all npt temp 300 300 0.1 y 0 0 5 z 0 0 5 fix tensile all deform 1 x erate 0.01 units box # define strain variable tmp equal "lx" variable L0 equal ${tmp} variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "-pxx/10000" variable p2 equal "-pyy/10000" variable p3 equal "-pzz/10000" variable st equal "step" variable p0 equal "v_strain*100" fix def1 all print 1000 "${st} ${p0} ${p1} ${p2} ${p3}" file x-Ni.txt screen no dump 1 all custom 1000 dump.dat id x y z thermo 1000 run 41000 |
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