I created a file af polycrystal diamond using atomsk and saved it using .lmp extension. When I run the file in lammps it is unable to read it but when I prepare a .lmp file for single crystal using atomsk I am able to run it in lammps.
How do I get lammps to read data from polycrystal file created by atomsk???
I was able to make this work with LAMMPS (15 Sep 2022) and atomsk Beta-0.11.2:
$ atomsk --create diamond 3.567 C lammps
$ atomsk --polycrystal C.lmp polycrystal.txt final.lmp lammps
polycrystal.txt:
box 200 200 200
random 12
In the LAMMPS input script, "read_data final.lmp" reads the data without issues.
What kind of error message do you see? How does your .lmp file look like?
Thanks Jyri for your response
This was my previous error
ERROR: Did not assign all atoms correctly (src/read_data.cpp:1233)
Last command: read_data poly_diamond.lmp
My error was occurring due to boundary conditions (BC). Some atoms were outside simulation box due to which the problem was occurring.
All I did was change all BC to PPP and it worked
Alright, great! Yeah, it looks like atomsk doesn't care about wrapping the atoms inside the bounding box, and relies on periodic boundary conditions when reading the file in LAMMPS.
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