Dear lammps users,
I am using fix smd for pulling the cnt out of the matrix. The initial system is in equilibrium state but with running smd, the temperature suddenly jumps to 30000K. What would be the source of this issue?
fix 2 all npt temp 100 100 50 x 0 0 1000 y 0 0 1000 drag 2
fix 3 EPDM smd cvel 1000.0 -100 tether NULL NULL $(zlo) 0.0
Dear lammps users,
I am using fix smd for pulling the cnt out of the matrix. The initial system is in equilibrium state but with running smd, the temperature suddenly jumps to 30000K. What would be the source of this issue?
there are multiple possible explanations. the first step is always to visualize the trajectory and see if the system behaves as expected. it may just “explode” for some reason.
second, your pulling velocity seems a bit high. 100 \AA per picosecond translates to 1000 meters/second which is quite fast with about 3x the speed of sound in air.
you can define separate temperature computes for the system without the pulling group and the pulled group by itself and see how those contribute to the total temperature.
axel.