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lammps一些命令的描述,有助于初学者的学习和理解,可以尽快入门
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neighbor command (建立邻域列表)
neighbor skin style
skin = extra distance beyond force cutoff (distance units)
邻域半径—截断半径=超出力截断半径的额外距离(这个可以参考纳米摩擦学 P67 页)
All atom pairs within a neighbor cutoff distance equal to the their force
cutoff plus the skin distance are stored in the list.
邻域截断半径距离(等于他们的力截断半径加上表皮距离)内的所
有原子对储存在列表中。
Typically, the larger the skin distance, the less often neighbor lists need to
be built, but more pairs must be checked for possible force interactions
every timestep. 典型的,表皮距离越大,邻域列表需要建立的次数更
少,但是每一时间步长需要检查更多的原子对的可能力相互作用。
The default value for skin depends on the choice of units for the
simulation; see the default values below.
Skin的默认值由仿真选择的单位决定的:看下面的默认值。
The skin distance is also used to determine how often atoms migrate to
(迁往)new processors if the check option of the neigh_modify
command is set to yes. Atoms are migrated (communicated) to new
processors on the same timestep that neighbor lists are re−built.原子在邻
域列表重新建立的同一时间步长迁往新的处理器。
The style value selects what algorithm is used to build the list. The bin
style creates the list by binning which is an operation that scales linearly
with N/P, the number of atoms per processor where N = total number of
atoms and P= number of processors. It is almost always faster than the
nsq style which scales as (N/P)^2. For unsolvated small molecules in a
non−periodic box, the nsq choice can sometimes be faster. Either style
should give the same answers.
Default:(默认)
0.3 bin for units = lj, skin = 0.3 sigma
2.0 bin for units = real or metal, skin = 2.0 Angstroms
0.001 bin for units = si, skin = 0.001 meters = 1.0 mm
0.1 bin for units = cgs, skin = 0.1 cm = 1.0 mm
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