17 lines
341 B
PHP
17 lines
341 B
PHP
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clear
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read_restart walltest.restart
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# log ${name}.log
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compute ea move pe/atom
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compute pe move reduce sum c_ea
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special_bonds lj/coul 1.0 1.0 1.0
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thermo_style custom step temp press ke pe etotal c_pe
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thermo 1
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thermo_modify format float %14.10g
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fix 0 move nve
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# dump 1 all custom 1 ${name}.dump id x fx
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# dump_modify 1 format float %20.15g
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