document kim_style changes
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@ -12,15 +12,18 @@ kim_style command :h3
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kim_style mode args :pre
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mode = {init model} or {define typeargs}
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mode = {init model} or {define typeargs} or no mode chosen
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model = name of the KIM model (KIM potential or KIM simulator model)
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typeargs = atom type to species mapping (one entry per atom type) :ul
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typeargs = atom type to species mapping (one entry per atom type)
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args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul
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[Examples:]
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kim_style init ex_sim_model_Si_mod_tersoff
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kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal
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kim_style define Si Si
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kim_style init LennardJones_Ar
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kim_style unit_variables real
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kim_style init LennardJones_Ar unit_variables metal
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kim_style unit_variables real unit_from metal
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kim_style define Ar :pre
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[Description:]
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@ -47,6 +50,21 @@ for using a selected simulator model. If needed, those settings can be
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overridden. The second argument to the {kim_style init} command is the
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KIM model ID.
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In both modes, the keywords {unit_variables} and {unit_from} may be
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added. They control the values of a set of
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"internal style variables"_variable.html that can be used to convert
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between different unit styles in LAMMPS. The argument to
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each keyword is a LAMMPS unit style or NULL, which means to look up
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the unit style from what was set with the "units"_units.html command.
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Please note, that KIM simulator models will set their preferred unit style.
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By default all conversion variables are set to 1.0. Converting to or
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from the "lj" unit style is not supported. The following variables are defined:
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_u_length
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_u_mass
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_u_time :ul
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The {kim_style define} command will issue commands that will realize
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the selected model (through generating pair_style and pair_coeff commands,
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but also other commands, as required). It has to be issued [after] the
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