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
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?