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[求助]
WARNING: Temperature for thermo pressure is not for group all. 求助?
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| WARNING: Temperature for thermo pressure is not for group all. 请教这个错误该怎么解决? 非常感谢! |
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wanziwen
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4楼2018-07-30 17:28:52
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units metal boundary p p p atom_style atomic lattice fcc 3.52 region box block -2 2 -2 2 -8 8 create_box 1 box create_atoms 1 box pair_style eam pair_coeff * * Cu_u3.eam neighbor 2.0 bin neigh_modify delay 5 region lower block INF INF INF INF INF -6 region upper block INF INF INF INF 6 INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary compute new2 all centro/atom fcc compute new3 mobile temp velocity mobile create 300.0 4928459 temp new3 fix 1 all nve fix 2 mobile temp/rescale 10 300.0 300.0 5.0 1.0 fix_modify 2 temp new3 velocity lower set 0.0 0.0 0.4 velocity upper set 0.0 0.0 -0.4 fix 3 lower setforce NULL NULL 0.0 fix 4 upper setforce NULL NULL 0.0 timestep 0.001 thermo_style custom step temp pe etotal press vol thermo 100 thermo_modify temp new3 dump 2 all custom 200 dump.press id x y z c_new2 run 2000 |
2楼2011-10-27 21:05:25
3楼2011-11-02 12:07:44