Dear all
I was doing displacement cascade simulations of nanostructures. Some atoms sputtering on the solid surface were found in the ballistic collision . The sputtered atoms fly far away from the solid model which leads to memory continous increaseing. The running program stopped when the memory cann’t increase anymore. Is there any method to deal with this case? Can I neglect the sputtered atoms when sputtering exists in the simulations and how to save my memory?
Any suggestions will be appreciated!
Dear all
I was doing displacement cascade simulations of nanostructures\. Some
atoms sputtering on the solid surface were found in the ballistic collision
. The sputtered atoms fly far away from the solid model which leads to
memory continous increaseing. The running program stopped when the memory
cann't increase anymore. Is there any method to deal with this case? Can I
neglect the sputtered atoms when sputtering exists in the simulations and
how to save my memory?
there are two steps required to ignore atoms that are "flying away"
- you need to set suitable boundary conditions (i.e. fixed), which
can be restricted to single direction/side.
- you'll have to set: thermo_modify lost ignore
this will ignore atoms that go beyond the specified boundary
and will prohibit LAMMPS from stopping because of that.
cheers,
axel.
Hi.
I am curious as to why memory should increase when atoms fly far away.
In this case I do not see that new atoms are being added. What else
can cause memory to increase?
Best Regards
Manoj
Hi.
I am curious as to why memory should increase when atoms fly far away.
In this case I do not see that new atoms are being added. What else
can cause memory to increase?
neighbor lists. there is a minimum amount of memory required
per bin and the bin size is determined by the cutoff not the size
of the system.
one would have to wait quite a while though and have very little
memory/address space to see this happen.
cheers,
axel.
More specifically, if you use shrink-wrap boundaries and
an atom flies away, then the box size will increase (forever)
to bound that atom, and the memory to bin the volume
for neighbor lists will also increase (forever). Bad boundary
condition.
Steve