2011-02-23 06:35:22 +08:00
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variable sname index Be-solid
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log ${sname}.spe.log
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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2013-01-04 00:22:36 +08:00
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pair_style eff/cut 31.6125
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2011-02-23 06:35:22 +08:00
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pair_coeff * *
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2014-06-05 20:52:13 +08:00
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comm_modify vel yes
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2011-02-23 06:35:22 +08:00
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neigh_modify one 10000 page 100000
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compute effTemp all temp/eff
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thermo 10
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thermo_style custom step etotal pe ke temp press
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thermo_modify temp effTemp
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2014-06-11 00:07:24 +08:00
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compute 1 all property/atom spin eradius
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dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z c_1[1] c_1[2]
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2011-02-23 06:35:22 +08:00
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fix 1 all nve/eff
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run 0
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