regarding the change of coordinates

Hello
iam trying to read an fcc structure from a dat file when i check the initial coordinates of atoms after the lammps run it shows different co -ordinates and the dat file has different co -ordinates which is leading to the overlap of atoms.May i know the reason for this
Please find the input script and dat file as attachment

32000.txt

32000matstructure.dat

Hello
iam trying to read an fcc structure from a dat file when i check the initial coordinates of atoms after the lammps run it shows different co -ordinates and the dat file has different co -ordinates which is leading to the overlap of atoms.May i know the reason for this

the reason is that your data file has coordinates that are outside the simulation box that it defines. due to using periodic boundary conditions those atoms will get wrapped back into the box and thus causing the overlaps. this is all explained in the documentation for the read_data command.

in short:
bad input data -> bad simulation

axel.

Ok, thanks for the clarification.