Dear lammps users,
I have 1,28,000 atoms,2000K temperature and time step is 0.0005. So, how many running times needed to get the equilibrium
I am using,
velocity all create 2000.0 87287 loop geom
fix 1 all nvt temp 2000.0 2000.0 1.0
Is there any calculations ? If yes, then can anybady tell me
Dear lammps users,
I have 1,28,000 atoms,2000K temperature and time step is 0.0005. So,
how many running times needed to get the equilibriumI am using,
velocity all create 2000.0 87287 loop geomfix 1 all nvt temp 2000.0 2000.0 1.0
Is there any calculations ? If yes, then can anybady tell me
there is not a simple "do this, not that" kind of answer to this.
instead this is a question that is best answered by looking into a
text book on MD and learning how you the progress of equlibration is
generally monitored. you then have to make an educated decision
yourself.
axel.
There is no magic recipe for equilibrium. You have
to run and monitor the appropriate values yourself.
This mail list is not a good place to learn how to do
MD. You’d be better off studying a text book or papers
or talking with your advisor.
Steve