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雪雨星风17木虫 (小有名气)
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[求助]
求助，lammmps出现Numeric index is out of bounds 。怎么回事呢，如何修改？
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参考一个文献计算Cu的空位能，我也就改成Pd的了，为啥会出现Numeric index is out of bounds 了呢？ 代码如下：units metal boundary p p p atom_style atomic lattice fcc 3.89 region box block 0 6 0 6 0 6 create_box 1 box create_atoms 1 box pair_style eam pair_coeff ** Pd_u3.eam Pd run 0 varible E equal pe varible N equal atoms print"the number of atoms &system energy now are $N $E" region centerpoint block 3 3.05 3 3.05 3 3.05 delete_atoms region centerpoint min_style sd minimize 1.0e-12 1.0e-12 1000 1000 print"the number of atoms &system energy now are $N $E" compute 3 all pe/atom compute 4 all ke/atom compute 5 all coord/atom 3.0 dump 1 all custom 1 dump.atom id xs ys zy c_3 c_4 c_5 timestep 0.005 run 1 显示的： Lattice spacing in x,y,z = 3.89 3.89 3.89 Created orthogonal box = (0 0 0) to (23.34 23.34 23.34) 1 by 1 by 1 MPI processor grid Created 864 atoms ERROR: Numeric index is out of bounds (../force.cpp:684) |
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cxlxx10000
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