Hello!
I’m trying to run a system with one of the boundaries of the simulation box declared as “f”. This lets atoms escape the simulation box, which is fine with me. I use
“thermo_modify lost ignore” to avoid error messages. However, as the temperature is computed with “compute 1 1 temp”, I see that it doesn’t stay constant, but goes down to a very low value. This doesn’t happen if all boundaries are periodic.
I use the following fixes:
"fix 1 1 nve
fix 2 1 langevin 310 310 700 5000 zero yes"
to run Brownian dynamics, and I’m concerned how the temperature is stabilized.
I’d be glad to hear how I can resolve this problem. My version of LAMMPS is lammps-14May16.
Vera.
Hello!
I'm trying to run a system with one of the boundaries of the simulation box
declared as "f". This lets atoms escape the simulation box, which is fine
with me. I use
"thermo_modify lost ignore" to avoid error messages. However, as the
temperature is computed with "compute 1 1 temp", I see that it doesn't stay
constant, but goes down to a very low value. This doesn't happen if all
boundaries are periodic.
I use the following fixes:
"fix 1 1 nve
fix 2 1 langevin 310 310 700 5000 zero yes"
to run Brownian dynamics, and I'm concerned how the temperature is
stabilized.
I'd be glad to hear how I can resolve this problem. My version of LAMMPS is
lammps-14May16.
please take note of the following paragraph of the documentation for
compute temp:
The number of atoms contributing to the temperature is assumed to be
constant for the duration of the run; use the dynamic option of the
compute_modify command if this is not the case.
axel.