来自"沈志强" <[email protected]>的邮件

Dear all:

Here I have some problems about the output of the atom coordination.

In the simulation , I set the box from -7 to 7 in x and y directions,and use the dump to get

the atoms’ coordination .

when using the dump atom ,I will get a few coordinations like this:

ITEM: ATOMS id type xs ys zs

3019 1 0.51266 -0.0114979 0.443006

2853 1 0.87132 1.00522 0.432923

When using the dump custom id x y z ,I will get like:

ITEM: BOX BOUNDS pp pp pp

-7 7

-7 7

-48 48

ITEM: ATOMS id x y z

269 4.00835 7.02871 10.1576

Though these atoms account for not so much ,They are out of the range of [0,1.0],and [-7,7].

I do not know how to deal with the coordination like these, Thank you in advance if anyone helps me .

Zhiqiang Shen

Dear all:

  Here I have some problems about the output of the atom coordination.

In the simulation , I set the box from -7 to 7 in x and y directions,and
use the dump to get

the atoms’ coordination .

when using the dump atom ,I will get a few coordinations like this:

ITEM: ATOMS id type xs ys zs

3019 1 0.51266 -0.0114979 0.443006

2853 1 0.87132 1.00522 0.432923

When using the dump custom id x y z ,I will get like:

ITEM: BOX BOUNDS pp pp pp

-7 7

-7 7

-48 48

ITEM: ATOMS id x y z

269 4.00835 7.02871 10.1576

Though these atoms account for not so much ,They are out of the range of
[0,1.0],and [-7,7].

​this is documented behavior: check for the first "IMPORTANT NOTE" in
http://lammps.sandia.gov/doc/dump.html​

I do not know how to deal with the coordination like these, Thank you in
advance if anyone helps me .

​what do you mean by this statement?​