Hi,
I have a system of 3712 atoms inside a unit cell that have first been densified successfully at 700 K and subsequently cooled down to 423 K at which point the simulation ran out of time. I have written restart-files that I want to use as input when continuing the simulation but the simulations stops due to lost atoms after approx 8 000 steps. To me it seems like this is a problem of restarting with too many atoms placed outside the unit cell. I can circumvent this by writing a completely new inputfile for read_data via vmd, but I am looking for a command in lammps that puts atoms inside the unit cell before starting calculations. Does this exist?
Best regards,
Francesca
Hi,
I have a system of 3712 atoms inside a unit cell that have first been
densified successfully at 700 K and subsequently cooled down to 423 K at
which point the simulation ran out of time. I have written restart-files
that I want to use as input when continuing the simulation but the
simulations stops due to lost atoms after approx 8 000 steps. To me it seems
like this is a problem of restarting with too many atoms placed outside the
unit cell. I can circumvent this by writing a completely new inputfile for
i doubt that your assessment is correct. restarting should wrap and
reneighbor atoms.
it is more likely your restarting procedure is not correct. please
note that restart files only store some information and not the entire
input.
read_data via vmd, but I am looking for a command in lammps that puts atoms
inside the unit cell before starting calculations. Does this exist?
before even going down that path, you have to provide convincing
evidence that your assumption is correct.
axel.
Thank you very much for the quick answer. You are probably correct. I thought I had understood it, but I see that I have to read the restart-procedure more thoroughly. Thank you.
Francesca