Saving system's state after Equilibration

Dear All,

I have a basic question regarding MD simulation using Lammps. My question is how can I save the configuration of my system after equilibration process? In fact, I want to store the state of my system after equilibration and compute its thermal conductivity using different approaches.

As I read in the Lammps user guide, Read_Restart can read a previously saved system configuration from a restart file. But as I noticed, the information about fix commands are not stored in the restart file.

Therefore, as equilibration process has been done using fix commands in Lammps, I am wondering how can I store my configuration, in a proper way?

Any comment would be highly appreciated.

Kind regards,

Shahin Mohammadnejad

Dear All,

I have a basic question regarding MD simulation using Lammps. My question is
how can I save the configuration of my system after equilibration process?
In fact, I want to store the state of my system after equilibration and
compute its thermal conductivity using different approaches.
As I read in the Lammps user guide, Read_Restart can read a previously saved
system configuration from a restart file. But as I noticed, the information
about fix commands are not stored in the restart file.
Therefore, as equilibration process has been done using fix commands in
Lammps, I am wondering how can I store my configuration, in a proper way?

the *equilibrated state* of you system is effectively represented by
positions and velocities only.
the exception are fixes like those based on nose-hoover thermostats,
which maintain and propagate internal degrees of freedom. however that
information *is* stored in a restart.

that said, for the kind of project you are describing, none of the
intermittent information of any fixes matter and it may overall be
best to write out a data file instead of a restart to avoid any
surprises by retained settings from the restart overriding settings
you provide in your input. you are not "destroying" your equilibration
this way or at least not more than you do by simply running different
approaches of computing thermal conductivity (some of which are
non-equilibrium methods to boot).

axel.