Atoms lost even in ppp conditions

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1

Dear lammps user
I am trying to simulate amorphous polyethylene in lammps using ppp conditions but always get an error of atoms lost. Is it possible that atoms may be lost even when ppp conditions are applied?

Thanks
Rajesh

2

Yes! If your time integration is not numerically stable (usually due to bad initial conditions, but it could also be a too large time step) you will lose atoms.

3

Dear Prof Paquay,

Thank you for your advice, I have reduced the time steps and I think now simulation is working fine.

Thanks again

Rajesh