Bond atoms % % missing

LAMMPS LAMMPS Mailing List Mirror
1

Hello,

The attached files work properly when atoms are lined up. but don’t work with this random atom coordination. even with this ridiculously big simulation box I got the message just after sim srarts:

  • Bond atoms 580 851 missing on proc 0…
    any idea what is wrong with that?

Best,

Hamed.

data_long.dat (98.2 KB)

in_long.dat (712 Bytes)

2

Hello,

The attached files work properly when atoms are lined up. but don't work
with this random atom coordination. even with this ridiculously big
simulation box I got the message just after sim srarts:

Bond atoms 580 851 missing on proc 0...

any idea what is wrong with that?

you have ridiculously high non-bonded forces, i.e. a bad initial geometry.

MD is strictly "garbage in, garbage out".

axel.

3

Thanks,
I haven’t managed to fix it yet.
I’m not expert in LAMMPS, do you have any suggestion how to optimize the code and initial geometry?

H.

4

Thanks,
I haven't managed to fix it yet.
I'm not expert in LAMMPS, do you have any suggestion how to optimize the
code and initial geometry?

let me google that for you: http://lmgtfy.com/?q=lammps+overlap+atoms

a.

5

Thanks!