From 664b938ed12cafc2fa232a34abccd4d79278a494 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 10 Jun 2019 17:45:07 -0400 Subject: [PATCH] document kim_style changes --- doc/src/kim_style.txt | 26 ++++++++++++++++++++++---- 1 file changed, 22 insertions(+), 4 deletions(-) diff --git a/doc/src/kim_style.txt b/doc/src/kim_style.txt index afa7a19fab..c24cfe8581 100644 --- a/doc/src/kim_style.txt +++ b/doc/src/kim_style.txt @@ -12,15 +12,18 @@ kim_style command :h3 kim_style mode args :pre -mode = {init model} or {define typeargs} +mode = {init model} or {define typeargs} or no mode chosen model = name of the KIM model (KIM potential or KIM simulator model) -typeargs = atom type to species mapping (one entry per atom type) :ul +typeargs = atom type to species mapping (one entry per atom type) +args = {unit_variables unit_style} or {unit_from unit_style} (optional):ul [Examples:] -kim_style init ex_sim_model_Si_mod_tersoff +kim_style init ex_sim_model_Si_mod_tersoff unit_variables metal kim_style define Si Si -kim_style init LennardJones_Ar +kim_style unit_variables real +kim_style init LennardJones_Ar unit_variables metal +kim_style unit_variables real unit_from metal kim_style define Ar :pre [Description:] @@ -47,6 +50,21 @@ for using a selected simulator model. If needed, those settings can be overridden. The second argument to the {kim_style init} command is the KIM model ID. +In both modes, the keywords {unit_variables} and {unit_from} may be +added. They control the values of a set of +"internal style variables"_variable.html that can be used to convert +between different unit styles in LAMMPS. The argument to +each keyword is a LAMMPS unit style or NULL, which means to look up +the unit style from what was set with the "units"_units.html command. +Please note, that KIM simulator models will set their preferred unit style. +By default all conversion variables are set to 1.0. Converting to or +from the "lj" unit style is not supported. The following variables are defined: + +_u_length +_u_mass +_u_time :ul + + The {kim_style define} command will issue commands that will realize the selected model (through generating pair_style and pair_coeff commands, but also other commands, as required). It has to be issued [after] the