Hi everybody,
This is a problem I’ve been facing for a while now and would really appreciate a speedy response.
I know that nans errors are due to infinite forces or when simulation cell dimensions are not consistent with atom data.
I am trying to study a slab(of 1545 atoms Si and O) divided into moving(686 atoms) and fixed atoms(859 atoms) with all the three dimensions 39.6868. When I do an annealing run at 600K, I get nans for pressure, potential energy and total energy. Could anybody please suggest me what may be the issue…?
I’d be grateful… Please find the required files attached.
Regards,
Saketh.
log.lammps (4.82 KB)
Silica1.txt (972 Bytes)
SilicaNewConfig3b3.txt (46.8 KB)
Hi everybody,
This is a problem I've been facing for a while now and would really
appreciate a speedy response.
I know that nans errors are due to infinite forces or when simulation cell
dimensions are not consistent with atom data.
I am trying to study a slab(of 1545 atoms Si and O) divided into moving(686
atoms) and fixed atoms(859 atoms) with all the three dimensions 39.6868.
When I do an annealing run at 600K, I get nans for pressure, potential
energy and total energy. Could anybody please suggest me what may be the
issue..?
the issue is exactly what you already mentioned above.
you have atoms that have infinite forces already in the
first step. everything else is a consequence of that.
axel