Hi Axel,
Thank you for your response.
I have carefully read the fix deform and fix nvt/sllod documentation. Here is part of it:
“If the flip value is set to no, the tilt will continue to change without flipping. Note that if you apply large deformations, this means the box shape can tilt dramatically LAMMPS will run less efficiently, due to the large volume of communication needed to acquire ghost atoms around a processor’s irregular-shaped subdomain. For extreme values of tilt, LAMMPS may also lose atoms and generate an error.”
Flip is by default set to yes; thus, I would not expect the issue to occur.
Perhaps I should use as initial configuration a snapshot from a lower shear rate simulation, where no such issue was found? However, this happens after millions of steps, so the initial velocities not are not causing the problem, and this change would not fix anything… (Here is why I proposed that Problem with sllod energies and averages)
Can you please explain to me what I am missing? How can I fix it?
Thank you!