I have heated up a Ni surface by fixing the bottom half of the lattice by using setforce 0.0 0.0 0.0. For some reason, the atoms in the upper part are flying off. I do not know how to fix this issue. I have attached my input and log file and an image of the lattice showing flying off atoms. I would appreciate any help.
Thanks,
Rose
in.temprescale_500 (2.18 KB)
log.lammps (37 KB)
i think the problem could be in the definition of regions. you created 800 atoms but you have 300 in each, which implies some atoms belong to both upper and lower groups.
i tried to properly define regions and i can’t see any problem.
hope this helps,
luca
i think the problem could be in the definition of regions. you created 800
atoms but you have 300 in each, which implies some atoms belong to both
upper and lower groups.
right, and in addition the use of temp/rescale at the same frequency
as the thermo output hides the massive amount of energy generated by
the atoms that overlap. it is a bit strange that EAM actually handles
the case of r=0 without crashing. with lj/cut or most other
potentials, the energy would have been infinite and the forces invalid
and LAMMPS would have crashed right away.
axel.